MARVEL Distinguished Lectures

A series sponsored by NCCR MARVEL, bringing high-profile researchers in contact with the MARVEL community.[order][{"id":"667d22d3e4b08465347c2c18","name":"38: Grain boundaries are natural Brownian ratchets: directional GB anisotropy.","description":"The 38th NCCR MARVEL Distinguished Lecture will be given by Prof. David Srolovitz, The University of Hong Kong. He will be presenting a lecture entitled: \"Grain boundaries are natural Brownian ratchets: directional GB anisotropy\".","created":"Thu Jun 27 08:29:07 UTC 2024","thumbnail":"667d2727e4b08465347c2d52","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"667d22a9e4b08465347c2c04","name":"37: MemComputing: when memory becomes a computing tool.","description":"The 37th NCCR MARVEL Distinguished Lecture will be given by Prof. Massimiliano Di Ventra, University of California, San Diego. He will be presenting a lecture entitled: \"MemComputing: when memory becomes a computing tool\"","created":"Thu Jun 27 08:28:25 UTC 2024","thumbnail":"667d25d9e4b08465347c2c6d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"679a5f66e4b0f0d20278cb70","name":"36: Ab-initio Green's functions methods for molecules and solids.","description":"The 36th NCCR MARVEL Distinguished Lecture will be given by Prof. Dominika Zgid, University of Michigan. She will be presenting a lecture entitled: 'Ab-initio Green's functions methods for molecules and solids. What accuracy can we reach?'","created":"Wed Jan 29 17:03:34 UTC 2025","thumbnail":null,"authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65167639e4b0fdae771d0a1a","name":"35: Advancing the state of the art in semiconductor technology through predictive atomistic calculations: from uncovering fundamental limitations to discovering new materials.","description":"The 35th NCCR MARVEL Distinguished Lecture will be given by Prof. Emmanouil Kioupakis, University of Michigan. He will be presenting a lecture entitled: \"Advancing the state of the art in semiconductor technology through predictive atomistic calculations: from uncovering fundamental limitations to discovering new materials.\"","created":"Fri Sep 29 07:01:13 UTC 2023","thumbnail":"6516794ee4b0fdae771d0b13","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65167664e4b0fdae771d0a30","name":"34: Chirality and Topology","description":"The 34th NCCR MARVEL Distinguished Lecture will be given by Prof. Claudia Felser, Max Planck Institute for Chemical Physics of Solids (Dresden, Germany). She will be presenting a lecture entitled: \"Chirality and Topology\".","created":"Fri Sep 29 07:01:56 UTC 2023","thumbnail":"65167d3ae4b0fdae771d0c22","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65167697e4b0fdae771d0a41","name":"33: Emergent Properties in Flatland: When One Plus One is More than Two","description":"33 MDL - Kristian Sommer Thygesen : Emergent Properties in Flatland","created":"Fri Sep 29 07:02:47 UTC 2023","thumbnail":"65168086e4b0fdae771d0cf6","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"651676c8e4b0fdae771d0a53","name":"32: Materials discovery in challenging spaces with machine learning","description":"The 32nd NCCR MARVEL Distinguished Lecture will be given by Prof. Heather Kulik, professor of chemical engineering at the MIT. She will be discussing materials discovery in challenging spaces with machine learning, from transition metal complexes to metal-organic frameworks.","created":"Fri Sep 29 07:03:36 UTC 2023","thumbnail":"651684a7e4b0fdae771d0dea","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65167700e4b0fdae771d0a6a","name":"31: There is no time for science as usual: Materials Acceleration Platforms","description":"31st MARVEL Distinguished Lecture (MDL) - Alán Aspuru-Guzik\n\nThe world is facing several time-sensitive issues ranging from climate change to the rapid degradation of our climate, as well as the emergence of new diseases like COVID-19. We need to rethink the way we do science and think of it as a workflow that could be optimized. Where are the pain points that can be solved with automation, artificial intelligence, or better human practices? My group has been thinking about this question with an application to the design of organic optoelectronic materials. In this talk, I will discuss the progress in developing materials acceleration platforms, or self-driving labs for this purpose.\n\nAbout the speaker — Alán Aspuru-Guzik is a professor of Chemistry and Computer Science at the University of Toronto and is also the Canada 150 Research Chair in Theoretical Chemistry and a Canada CIFAR AI Chair at the Vector Institute. He is a CIFAR Lebovic Fellow in the Biologically Inspired Solar Energy program. Alán also holds a Google Industrial Research Chair in Quantum Computing. Alán is the director of the Acceleration Consortium, a University of Toronto-based strategic initiative that aims to gather researchers from industry, government and academia around pre-competitive research topics related to the lab of the future.","created":"Fri Sep 29 07:04:32 UTC 2023","thumbnail":"654cc7dbe4b0c3a3247aa2fd","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65167746e4b0fdae771d0a7d","name":"30: Is there evidence for exponential quantum advantage in quantum chemistry?","description":"30th MARVEL Distinguished Lecture (MDL) - Garnet Chan\n\nI will give the evidence for and against the possibility of exponential quantum advantage in generic ground-state quantum chemistry calculations.\n\nAbout the speaker — Garnet Chan is the Bren Professor of Chemistry at Caltech. Prior to this he held appointments at Princeton and Cornell University, and was educated at Cambridge University and UC Berkeley. He is interested in the theory and simulation of many-particle systems, especially quantum ones.","created":"Fri Sep 29 07:05:42 UTC 2023","thumbnail":"654cc3c6e4b0c3a3247aa254","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6516776fe4b0fdae771d0a8e","name":"29: A theory of entropic bonding","description":"29th MARVEL Distinguished Lecture (MDL) - Sharon Glotzer\n\nAbstract — Many atomic and molecular crystal structures – made possible by chemical bonds – can now be realized at larger length and time scales for nanoparticles and colloids via physical bonds, including entropic bonds. The structural similarities between colloidal crystals and atomic crystals suggest that they should be describable within analogous, though different, conceptual frameworks. In particular, like the chemical bonds that hold atoms together in crystals, the statistical, emergent, entropic forces that hold hard colloidal particles together in colloidal crystals should be describable using the language of bonding. In this talk, we present a microscopic, mean-field theory of entropic bonding that permits prediction of colloidal crystals in a way that is mathematically analogous to the first principles prediction of atomic crystals by solving Schrödinger’s equation or variants thereof. We show how solutions to the theory are facilitated by the use of mathematically constructed shape orbitals analogous to atomic orbitals, using the same algorithms used in modern electronic structure codes for atomic crystal prediction.\n\nAbout the speaker — Sharon C. Glotzer is the Anthony C. Lembke Department Chair of Chemical Engineering, John Werner Cahn Distinguished University Professor of Engineering and the Stuart W. Churchill Collegiate Professor of Chemical Engineering, and Professor of Materials Science and Engineering, Physics, Applied Physics, and Macromolecular Science and Engineering at the University of Michigan in Ann Arbor. She received her B.S. degree from the University of California, Los Angeles, and her Ph.D. degree from Boston University, both in physics. Prior to joining the University of Michigan in 2001, she worked for eight years at the National Institute of Standards and Technology where she was co-founder and Director of the NIST Center for Theoretical and Computational Materials Science.\nProfessor Glotzer’s research on computational assembly science and engineering aims toward predictive materials design of colloidal and soft matter, and is sponsored by the NSF, DOE, DOD and Simons Foundation. Among her notable findings, Glotzer’s introduction of the notion of “patchy particles,” a conceptual approach to nanoparticle design, has informed wide-ranging investigations of self-assembly. She showed that entropy alone can assemble shapes into many structures, which has implications for materials science, thermodynamics, mathematics, and nanotechnology. Her group’s “shape space diagram” shows how matter self-organizes based on the shapes of the constituent elements, making it possible to predict what kind of material—glass, crystal, liquid crystal, plastic crystal, or quasicrystal—will emerge. Glotzer runs a large computational research group of 30 students, postdocs, and research staff, and has published over 270 refereed papers and presented over 300 plenary, keynote and invited talks around the world. ","created":"Fri Sep 29 07:06:23 UTC 2023","thumbnail":"654cc0a0e4b0c3a3247aa13d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"651677a5e4b0fdae771d0aa5","name":"28: Transversal transport coefficients and topological properties","description":"28th MARVEL Distinguished Lecture (MDL) - Ingrid Mertig\n\nAbstract — Spintronics is an emerging field in which both charge and spin degrees of freedom of electrons are utilized for transport. Most of the spintronic effects — like giant and tunnel magnetoresistance — are based on spin-polarized currents which show up in magnetic materials; these are already widely used in information technology and in data storage devices.\nThe next generation of spintronic effects is based on spin currents which occur in metals as well as in insulators, in particular in topologically nontrivial materials. Spin currents are a response to an external stimulus — for example electric field or temperature gradient — and they are always related to the spin-orbit interaction. They offer the possibility for future low energy consumption electronics.\nThe talk will present a unified picture, based on topological properties, of a whole zoo of transversal transport coefficients: the trio of Hall, Nernst, and quantum Hall effects, all in their conventional, anomalous, and spin flavour. The formation of transversal charge and spin currents and their interconversion as response to longitudinal gradients is discussed.\n\nAbout the speaker — Ingrid Mertig is a professor at the institute of physics of Martin Luther University Halle-Wittenberg, Germany.\nShe received her doctoral degree from the Technische Universität Dresden in 1982. She was a postdoctoral researcher and senior scientist at the Joint Institute for Nuclear Research (Russia), and was a regular guest scientist and guest professor at several universities.\nShe has been a professor at Martin Luther University since 2001 and her main research interests include the quantum theory of solids, density functional theory, transport theory, theory of magnetism, physics of nanostructures, spintronics and topological properties of solids.\n","created":"Fri Sep 29 07:07:17 UTC 2023","thumbnail":"654cbc96e4b0c3a3247aa04e","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"651677dde4b0fdae771d0ab7","name":"27: More-predictive density functionals, symmetry breaking, and strong correlation","description":"27th MARVEL Distinguished Lecture (MDL) - John Perdew\n\nAbstract — Approximate density functionals constructed to satisfy known mathematical properties of the exact density functional for the exchange-correlation energy of a many-electron system can be predictive over a wide range of materials and molecules. The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation satisfies 17 exact constraints, and nicely describes some systems that were formerly thought to be beyond the reach of density functional theory, such as the cuprates. In some cases (e.g., barrier heights to chemical reactions and hydrogen bonds in water), SCAN is dramatically more accurate when evaluated on the Hartree-Fock density than it is on its own self-consistent and more delocalizing density. Ground states that break the symmetry of a Coulomb-interacting Hamiltonian can be understood as dynamic density or spin-density fluctuations that drop to low or zero frequency and so persist over long times. In many cases, symmetry breaking transforms the strong correlation in a symmetry-unbroken wavefunction into moderate correlation like that found in the uniform electron gas of high or valence-electron density (an “appropriate norm” for constraint-based approximations).","created":"Fri Sep 29 07:08:13 UTC 2023","thumbnail":"654cb936e4b0c3a3247a9fa2","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65167811e4b0fdae771d0aca","name":"26: Spontaneous symmetry breaking in nominal cubic oxide perovskites through structural, magnetic or dipolar degrees of freedom","description":"26th MARVEL Distinguished Lecture (MDL) - Alex Zunger\n\nSpontaneous symmetry breaking in nominal cubic oxide perovskites through structural, magnetic or dipolar degrees of freedom.\nThe impression that band theory would invariably predict an erroneous metallic state rather than the observed insulating phase for “Mott Insulators” has marked a significant shift in condensed matter theory some 75 years ago, placing strong emphasis of “electronic phases” in strongly correlated systems. Other microscopic degrees of freedom (m-DOF), such as lattice distortion (in para elastics), or the configurations of local magnetic moments (in paramagnets), and dipole moments (in para electrics), were considered as “spectator” DOF’s, being consequences of the primary electron correlation, and not a possible cause of the peculiarities of the electronic phases. We point out that when such a symmetry constrained view based on the smallest possible unit cell is avoided in mean field like DFT, two interesting consequences occur. First, some symmetry breaking lattice and magnetic m-DOF that were previously observed experimentally in para phases emerge naturally as DFT energy -lowering effects. Second, the previously noted ‘false metal’ syndrome in Mott insulators disappears. The implications on our understanding of the nature of para phases as polymorphous networks having a distribution of local DOF’s will be discussed.","created":"Fri Sep 29 07:09:05 UTC 2023","thumbnail":"654cb546e4b0c3a3247a9e79","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6516783de4b0fdae771d0add","name":"25: The Era of Accelerated Materials Discovery","description":"25th MARVEL Distinguished Lecture (MDL) - Darío Gil\n\nAs our quest to accelerate the discovery of new materials becomes ever more important, a revolution in computing promises to create unseen performance power for solving problems so far deemed unsolvable. [...] HPC, AI, and quantum computers, we marvel at the power of these technologies, but we haven’t fully grasped their most profound implication, one that we will see this decade when we witness their convergence ushering in an era of accelerated discovery.\n\nDr. Darío Gil is Senior Vice President and Director of IBM Research. ","created":"Fri Sep 29 07:09:49 UTC 2023","thumbnail":"654cb17ce4b0c3a3247a9d1d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6516792be4b0fdae771d0afe","name":"24: Finite temperature properties with first principles accuracy, is machine learning the way to go?","description":"24th MARVEL Distinguished Lecture (MDL) - Georg Kresse\n\nAccurate predictions of phase transition temperatures have always been a dream of materials physicists. Using first principles methods calculations are usually extremely time-consuming and challenging, whereas force fields without extensive and careful tuning tend to provide inaccurate answers. Machine-learned force fields are an obvious solution to this dilemma but training them can be a time-consuming and laborious process.\nIn this talk, I demonstrate that training on the fly yields highly accurate machine-learned force fields (MLFF) that meet the challenges of predicting finite temperature properties with an accuracy close to the original first-principles method. Our machine learning approach is based on Bayesian regression and uses a combination of radial and angular features computed locally for each atom. The Bayesian regression not only provides predictions for the energies, forces, and stress tensor, but also predicts the uncertainty of these predictions. If the uncertainties exceed a certain threshold, first principles calculations are performed “on the fly”, the structure is added to the training data set, and the MLFF is refined \"on the fly\". Training is performed simply by heating (or cooling) all phases of interest. Typically, an accurate force field can be obtained in few days and the training requires no special intervention or expertise from the user. ","created":"Fri Sep 29 07:13:47 UTC 2023","thumbnail":"654cada0e4b0c3a3247a9c15","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"651e7147e4b0fdae771d950d","name":"23: The era of data-driven materials innovation and design","description":"23rd MARVEL Distinguished Lecture (MDL) - Kristin Persson\n\nFueled by our abilities to compute materials properties and characteristics orders of magnitude faster than they can be measured and recent advancements in harnessing literature data, we are entering the era of the fourth paradigm of science: data-driven materials design. The Materials Project (www.materialsproject.org) uses supercomputing together with state-of-the-art quantum mechanical theory to compute the properties of all known inorganic materials and beyond, design novel materials and offer the data for free to the community together with online analysis and design algorithms. The current release contains data derived from quantum mechanical calculations for over 130,000 materials and millions of properties. The resource supports a growing community of data-rich materials research, currently supporting over 160,000 registered users and 2-5 million data records served each day through the API. The software infrastructure enables thousands of calculations per week – enabling screening and predictions - for both novel solid as well as molecular species with target properties. However, truly accelerating materials innovation also requires rapid synthesis, testing and feedback. The ability to devise data-driven methodologies to guide synthesis efforts is needed as well as rapid interrogation and recording of results – including ‘non-successful’ ones. In this talk, I will highlight some of our ongoing work, including new materials development, synthesis and characterization and associated machine learning algorithmic tools and data-driven approaches.","created":"Thu Oct 05 08:18:15 UTC 2023","thumbnail":"65315fdfe4b06e68e0499ad6","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653157fee4b06e68e04998fd","name":"22: Catalysis for sustainable production of fuels and chemicals","description":"22nd MARVEL Distinguished Lecture (MDL) - Jens K. Nørskov\n\nThe development of a sustainable energy system puts renewed focus on catalytic processes for energy conversion. We will need to find new catalysts for a number of processes if we are to successfully synthesize fuels and other chemicals from solar or wind electricity. Insight into the way the catalysts work at the molecular level may prove essential to speed up the discovery process. The lecture will outline a theory of heterogeneous catalysis that singles out the most important parameters determining catalytic activity and selectivity. I will use nitrogen reduction to ammonia as the main example and discuss the possibility to find sustainable alternatives to the well-known Haber-Bosch process.","created":"Thu Oct 19 16:23:26 UTC 2023","thumbnail":"65491bb4e4b0c3a3247a53be","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6531583de4b06e68e0499910","name":"21: Spin-orbit coupling: a small interaction leading to rich physics","description":"21st MARVEL Distinguished Lecture (MDL) - Silvia Picozzi\n\nDuring the last decade, the spin-orbit interaction has played an increasingly crucial role in condensed matter physics, thanks to its relevance as a rich microscopic mechanism from the fundamental point of view and as a driving force for innovative spintronic applications on the technological side. After a general overview on spin-orbit coupling (SOC), I will discuss two non-trivial aspects where this relativistic interaction gives rise to novel and exotic phenomena. First, I will focus on the modelling of (non-magnetic) ferroelectric semiconductors, where SOC leads to a tight link between Rashba spin-splitting, spin-texture and electric polarization, with the appealing perspective of electric-field control of spin-degrees of freedom and long-sought integration of spintronics with ferroelectricity. Second, I will discuss first-principles results for the monolayer of semiconducting NiI2, where a spontaneous antiskyrmion lattice with unique topology and chirality of the spin structure is driven by SOC-induced anisotropic exchange coupling. The latter is therefore put forward as a novel, alternative and robust mechanism that can give rise to topologically non-trivial spin configurations even in centrosymmetric systems.","created":"Thu Oct 19 16:24:29 UTC 2023","thumbnail":"65490400e4b0cdd7e30d36e6","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315861e4b06e68e049991f","name":"20: Gauge invariance of heat and charge transport coefficients","description":"20th MARVEL Distinguished Lecture (MDL) - Stefano Baroni\n\nTransport coefficients have been recently shown to be largely independent of the microscopic representation of the current density of the conserved quantity being transported (charge/mass/energy) [1]. This remarkable gauge invariance has been leveraged to lay down a rigorous density-functional theory of heat transport [1], as well as a general approach to it in solids, that nicely bridges the Boltzmann-Peierls kinetic model, which applies to crystals, and the Allen-Feldman one, which applies to glasses [2]. In the case of charge transport, a combination of gauge invariance and Thouless’ quantisation of particle transport [3] allows one to express the electrical conductivity of a stoichiometric ionic conductor in terms of integer-valued, scalar, and time-independent atomic oxidation numbers, instead of real-valued, tensor, and time-dependent Born charges [4]. The departure of non stoichiometric systems from this picture, due to the existence of localised electron pairs, can be fathomed in terms of topological effects on charge transport [5]. In this talk I will review these concepts and report on some key applications of them to liquids and glasses.","created":"Thu Oct 19 16:25:05 UTC 2023","thumbnail":"654908dee4b0c3a3247a51d0","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6531588de4b06e68e0499937","name":"19: Marveling at materials through in-silico lenses","description":"19th MARVEL Distinguished Lecture (MDL) - Giulia Galli\n\nMaterials are enablers of innovation in science and technology and have brought about revolutionary changes to society: familiar examples are the materials used in transistors and in batteries that have become omnipresent in our daily lives.\n\nIn this talk, Giulia Galli will tell an atomic-level story of how we can predict and design materials for next generation technologies, by combining theories based on quantum mechanics, software running on high performance computers and ever-growing amounts of data. \n\nThey aim to tackle two outstanding challenges: designing sustainable materials to efficiently capture solar energy and enable technologies deployable in both developed and developing countries, and inventing materials to build radically novel sensors and computers, to move in earnest into the quantum information age.\n","created":"Thu Oct 19 16:25:49 UTC 2023","thumbnail":"654ba66fe4b0c3a3247a8823","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653158a9e4b06e68e0499946","name":"18: Quantum simulations of sustainable energy materials","description":"18th MARVEL Distinguished Lecture (MDL) - Emily Carter\nRecorded on June 17, 2019.\n\nAbstract — Two quantum mechanics methods developed in my group over the past two-plus decades, orbital-free density functional theory (OFDFT) and embedded correlated wavefunction (ECW) theory, are useful alternatives to conventional Kohn-Sham (KS) DFT for studying certain materials and phenomena of relevance for sustainable energy technologies. I will introduce these two methods in the context of these applications, emphasizing both their advantages and limitations. We are using OFDFT (and KSDFT) molecular dynamics (MD) simulations to evaluate first wall material candidates for fusion reactors and ECW theory to characterize plasmon-induced catalysis by visible-light-illuminated metal nanoparticles. Insights from these studies suggest optimal metal alloys both for fusion reactor walls and for photocatalysis. Time permitting I may also present selected insights into materials discovery for photo/electrocatalysis for water oxidation and carbon dioxide reduction using conventional (KSDFT) quantum simulations.\n\nBio / CV — Emily A. Carter is the Dean of the School of Engineering and Applied Science and the Gerhard R. Andlinger Professor in Energy and the Environment, as well as a Professor in the Department of Mechanical and Aerospace Engineering and the Program in Applied and Computational Mathematics at Princeton University. She is an associated faculty member in Chemistry, Chemical and Biological Engineering, the Princeton Institute for Computational Science and Engineering (PICSciE), the Princeton Environmental Institute (PEI), the Princeton Institute for the Science and Technology of Materials (PRISM), and the Andlinger Center for Energy and the Environment (ACEE). She was the Founding Director of the Andlinger Center from 2010-2016. Dean Emily Carter has been named the executive vice chancellor and provost of the University of California, Los Angeles, effective Sept. 1, 2019.","created":"Thu Oct 19 16:26:17 UTC 2023","thumbnail":"654ba36de4b0c3a3247a8769","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653158cce4b06e68e0499957","name":"17: Electron-phonon physics from first principles","description":"17th MARVEL Distinguished Lecture (MDL) - Feliciano Giustino\nRecorded on December 5, 2018.\n\nAbstract — Electron-phonon interactions (EPIs) are ubiquitous in condensed matter and materials physics. For example EPIs play a central role in the electrical resistivity of metals, the carrier mobility of semiconductors, the pairing mechanism of conventional superconductors, and the optical properties of indirect-gap materials. More fundamentally, the EPI is the simplest realization of the interaction between fermion and boson fields, arguably one of the pillars of many-particle physics and quantum electrodynamics. The EPI has been studied for almost a century, however only during the last two decades predictive, non-empirical calculations have become possible. In this talk I will outline the theoretical and computational framework underlying modern electron-phonon calculations from first principles, and illustrate recent progress in this area by discussing representative work from our group. In particular I will touch upon our recent investigations of polarons in the angle-resolved photoelectron spectra of transition metal oxides [1,2], the superconducting pairing mechanism in transition metal dichalcogenides [3], non-adiabatic Kohn anomalies in the inelastic X-ray scattering spectra of doped semiconductors [4], and the phonon-induced renormalization of carrier effective masses in halide perovskites [5]. I will conclude by discussing opportunities for future work, and the key challenges for advancing theoretical and computational research on electron-phonon physics [5].\n[1] C. Verdi et al., Nat. Commun. 8, 15769 (2017).\n[2] J. M. Riley et al., Nat. Commun. 9, 2305 (2018).\n[3] C. Heil et al., Phys. Rev. Lett., 119, 087003 (2017).\n[4] F. Caruso et al., Phys. Rev. Lett. 119, 017001 (2017).\n[5] M. Schlipdf et al., Phys. Rev. Lett. 121, 086402 (2018).\n\nBio / CV — Feliciano Giustino is Full Professor of Materials at the University of Oxford, and during AY 2017/18 he was the Mary Shepard B. Upson Visiting Professor in Engineering at Cornell University. He holds an MSc in Nuclear Engineering from Politecnico di Torino and a PhD in Physics from the Ecole Polytechnique Fédérale de Lausanne. Before joining the Department of Materials at Oxford he was a postdoc in the Physics Department of the University of California at Berkeley. He specialises in electronic structure theory and the atomic-scale design of advanced materials for electronics, photonics, and energy. He is author of 120+ research papers and one book on Materials Modelling using Density Functional Theory. He started the open-source software project EPW, which is currently distributed as a core module of the Quantum ESPRESSO materials simulation suite.","created":"Thu Oct 19 16:26:52 UTC 2023","thumbnail":"654ba0d2e4b0c3a3247a86c3","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653158ece4b06e68e0499968","name":"16: Can we predict how pharmaceuticals will crystallize?","description":"16th MARVEL Distinguished Lecture (MDL) - Sally Price\nRecorded on September 6, 2018.\n\nAbstract — Crystal Structure Prediction (CSP) methods were developed on the assumption that an organic molecule would crystallize in its most stable crystal structure. Even implementing this approach is a challenge to computational chemistry methods, as shown by the Cambridge Crystallographic Data Centre’s blind tests. Polymorphism adds additional challenges, as this is usually a kinetic phenomenon with metastable polymorphs being unable to transform to the more stable structure in the solid state. CSP is being developed as an aid to polymorph screening through calculating the crystal energy landscape, the set of crystal structures that are thermodynamically plausible as polymorphs. However, the crystal energy landscape usually includes more crystal structures than known polymorphs, raising the question as to why more polymorphs are not found. This can be due to the approximations in the calculations, particularly the use of lattice energies rather than free energies but also the lack of consideration of kinetics. Sometimes the prediction of a putative polymorph can allow the design of a specific experiment to find it, for example by using an isomorphous crystal of another molecule as a template. More commonly, the crystal energy landscape can rationalize observations of complex crystallization behavior, such as the occurrence of disorder. Whilst the crystallization behavior of some molecules is easily predicted, many pharmaceuticals and chiral compounds really challenge our understanding of crystallization and ability to model thermodynamics.\n\nAbout the speaker — Sally, officially Sarah, Price trained as a theoretical chemist at the University of Cambridge, specialising in deriving models of the forces between molecules from their wavefunctions. She worked at the Universities of Chicago and Cambridge, before becoming a lecturer at UCL (University College London), where she is now a Professor specialising in Computational Chemistry.\nIn developing the theory and computer codes to model the organic solid state, she has collaborated widely with experimental solid state chemists, pharmaceutical scientists, theoretical physicists and computational scientists, including leading the Basic Technology Project “Control and Prediction of the Organic Solid State”. She was awarded he RSC Interdisciplinary Prize in 2015 and elected to the Fellowship of the Royal Society in 2017 in recognition of the value of this collaborative work that has, and continues to, reveal the complexities of organic crystallisation.\nSally has written over 200 scientific publications, mainly in Chemistry journals but also in leading Pharmaceutical Science, Crystallography Molecular Biology and Physics journals. Those arising from the CPOSS work which form the basis of this lecture are on the website www.cposs.org.uk. Many of these are multi-disciplinary arising from stimulating work with a large number of PhD students, PDRAs, and academic and industrial scientists from many disciplines.\n","created":"Thu Oct 19 16:27:24 UTC 2023","thumbnail":"654b9d8fe4b0c3a3247a85f5","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315909e4b06e68e0499979","name":"15: Geometrical observables of the electronic ground state","description":"15th MARVEL Distinguished Lecture (MDL) - Raffaele Resta\nRecorded on May 23, 2018.\n\nAbstract — Several physical observables of materials have their theoretical root in geometrical properties of the electronic ground state. To start with, I will outline the modern theory of the insulating state, which addresses all kinds of insulators (band, Mott, Anderson...), discriminating them from metals by means of a very simple geometrical property of their ground state. Next I will specialize to either band insulators or band metals, focusing on some observables which stem from the geometry of the occupied manifold in reciprocal space. Nowadays the most popular geometrical observable is electrical polarization (for insulators), whose expression is a Berry phase: the k-space integrand is gauge-dependent and the bulk observable is defined only modulo a \"quantum\". Some other observables, instead, obtain from a gauge-invariant k-space integrand and are free from any \"quantum\" ambiguity: these include orbital magnetization and anomalous Hall conductivity (both defined for either metals or insulators). Other observables in this class will be discussed as well. Recent work has shown that orbital magnetization and anomalous Hall conductivity also admit a dual representation in coordinate space, and can be evaluated for a bounded sample—even noncrystalline—with square-integrable orbitals (where k-space doesn’t make any sense).\n\nAbout the speaker — Raffaele Resta is a retired professor of physics, presently senior research associate with CNR (Italy). Previously he served in Trieste, first at SISSA (1983-1994) and then at the University of Trieste (1995-2017); he has also been long-term visitor at EPFL several times. Since the beginning of professional life his main interest has been in the theory of materials, using a variety of approaches, from analytical theories and models to first-principle computations. Since the birthdate (about 1980) of the modern computational theory of materials, his mainstream research activity has been in this area, working both at the development of new methods and at actual computations. He has made crucial advances in the understanding of macroscopic polarization, orbital magnetization, magnetoelectric couplings, flexoelectricity, and the nature of the insulating state. He is the author of several review papers on the above topics. He is a fellow of the American Physical Society, and a former (2002-08) Divisional Associate Editor for Physical Review Letters.","created":"Thu Oct 19 16:27:53 UTC 2023","thumbnail":"654b9abbe4b0c3a3247a8504","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6531592fe4b06e68e049998b","name":"14: Machine-learning of density functionals for applications in molecules and materials","description":"14th MARVEL Distinguished Lecture (MDL) - Kieron Burke\nRecorded on February 20, 2018.\nDownload the slides here: https://object.cscs.ch/v1/AUTH_b1d804...\n\nAbstract — This lecture is designed to be accessible to a wide variety of backgrounds.\nIn the first part, I will briefly review density functional theory and why it is important to many branches of modern physical science. I will also review machine learning and its recent applications to molecules and materials.\nIn the second half, I will show how, in collaboration with computer scientists at TU Berlin, we have used a specific type of machine-learning, called kernel ridge regression, to find more accurate and powerful approximate density functionals than any made by humans. \n\nAbout the speaker — Kieron Burke is a professor in both the chemistry and physics departments at UC Irvine. His research focuses on developing a theory of quantum mechanics called density functional theory.\nDensity functional theory is a way of solving the equations of quantum mechanics for the electrons in any substance. Because DFT equations can be solved relatively quickly on modern computers, DFT has become a very popular tool in many branches of science, especially chemistry and materials science. Last year, at least 30,000 scientific papers used DFT. For example, hydrogen sulphide was predicted by DFT calculations to have a high superconducting temperature under pressure, and a year later, it was tested and became the world-record holder, at 203K.\nProfessor Burke works on developing all aspects of DFT: formalism, extensions to new areas, new approximations, and simplifications. His work is heavily used in materials science, chemistry, matter under extreme conditions (such as planetary interiors or fusion reactors), magnetic materials, molecular electronics, and so on. \nKieron Burke is a Chancellor's Professor of UCI, and a fellow of the American Physical Society. He is known around the world for his many educational and outreach activities. Most recently, he was honored to participate in the Baker symposium at Cornell in 2016, he was named the 2017 Bourke Lecturer by the British Royal Society of Chemistry, and elected a member of the International Academy of Quantum Molecular Scientists. According to google scholar, his research papers are now cited more than 12,000 times each year.","created":"Thu Oct 19 16:28:31 UTC 2023","thumbnail":"654b97ffe4b0c3a3247a84a5","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315951e4b06e68e049999a","name":"13: Using the right criteria for design and discovery","description":"13th MARVEL Distinguished Lecture (MDL) - Chris G. Van de Walle\nRecorded on September 21, 2017.\n\nAbstract — Materials design and discovery require a thorough knowledge of the underlying physics. Incomplete understanding can lead to misguided searches, both experimentally and computationally. I will illustrate these points with two case studies.\nThe Mott-Hubbard gaps of rare-earth titanates are commonly reported to be 0.2-0.7 eV. These values are based on optical reflectivity measurements, from which the onset of optical absorption is derived. Rigorous computational and experimental studies for GdTiO3 indicate that the gap is significantly larger, and that the previously identified feature in the optical absorption is due to the excitation of small hole polarons. These findings likely apply to a broader set of materials, and impact the design of complex-oxide heterostructures as well as the search for materials in which the metal-insulator transition can be exploited. \nDefect-assisted nonradiative recombination can severely affect the efficiency of electronic and optoelectronic devices. The rule of thumb for assessing whether a defect will lead to strong nonradiative recombination has been based on whether the defect level is close to mid-gap. However, we have found that strong nonradiative recombination can occur for defects that fail to meet this criterion. These insights also impact the search for novel qubits or single photon emitters for quantum information science.\nWork performed in collaboration with A. Alkauskas, L. Bjaalie, C. Dreyer, L. Gordon, B. Himmetoglu, A. Janotti, E. Kioupakis, G. Kresse, J. Lyons, J. Shen, J. Speck, J. Varley, J. Weber, D. Wickramaratne, and Q. Yan, and supported by DOE, NSF, and ONR.\n\nAbout the speaker — Chris Van de Walle is a Distinguished Professor of Materials and the inaugural recipient of the Herbert Kroemer Endowed Chair in Materials Science at the University of California, Santa Barbara. Prior to joining UCSB in 2004, he was a Principal Scientist at the Xerox Palo Alto Research Center (PARC). He received his Ph.D. in Electrical Engineering from Stanford University in 1986, and was a postdoc at IBM Yorktown Heights (1986-1988) and a Senior Member of Research Staff at Philips Laboratories in Briarcliff Manor (1988-1991). He has published over 400 research papers, holds 24 patents and has given 175 invited and plenary talks at international conferences. Van de Walle is a Member of the National Academy of Engineering, a Fellow of the APS, AVS, AAAS, MRS, and IEEE, as well as the recipient of a Humboldt Award for Senior US Scientist, the David Adler Award from the APS, the Medard W. Welch Award from the AVS, and the TMS John Bardeen Award.\n","created":"Thu Oct 19 16:29:05 UTC 2023","thumbnail":"654b95d5e4b0c3a3247a8401","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"6531596ee4b06e68e04999ab","name":"12: The future of electrochemistry","description":"12th MARVEL Distinguished Lecture (MDL) - Sally Price\nRecorded on September 11, 2017.\n\nAbstract — Electrochemistry is used widely today, spanning from production of hydrogen and metals such as aluminum and Li-ion batteries. We will discuss current and future opportunities in using electrochemistry to power cars and buildings, and to make chemicals and fuels with energy from the Sun. Design principles in controlling the interactions between surfaces and electrolytes, and ion conduction in the electrolyte, central to the functions of electrochemical devices, will be presented.\n\nAbout the speaker — Professor Shao-Horn is W.M. Keck Professor of Energy at the Massachusetts Institute of Technology. She has published 240+ archival journal papers (Thomson Reuters Highly Cited Researcher). Her recent work is centered on understanding the electronic structure of solids on the activity for water splitting and the reactivity of oxide/electrolyte interface in Li-ion batteries, and lattice dynamics on ion conduction in solids.\n","created":"Thu Oct 19 16:29:34 UTC 2023","thumbnail":"654b9379e4b0c3a3247a8346","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315988e4b06e68e04999bc","name":"11: The fascinating quantum world of two-dimensional materials: interaction and topological effects","description":"11th MARVEL Distinguished Lecture (MDL) - Steven G. Louie\nRecorded on July 21, 2017.\n\nAbstract — Interaction, symmetry and topological effects, as well as environmental screening, dominate many properties of reduced-dimensional systems and nanostructures. These effects often lead to manifestation of counter-intuitive concepts and phenomena that may not be so prominent or have not been seen in bulk materials. In this talk, I present some fascinating new physical phenomena found in recent theoretical and computational studies of atomically thin two-dimensional materials. A number of highly interesting and unexpected phenomena have been discovered – e.g., strongly bound excitons with unusual energy level structures and optical selection rules; light-like (massless) exciton dispersion; tunable optical, magnetic and plasmonic properties; electron supercollimation by 1D disorder; and novel topological phases. We describe their physical origin and compare theoretical predictions with experimental results when available. \n\nAbout the speaker — Steven G. Louie is Professor of Physics at the University of California at Berkeley and Senior Faculty Scientist at the Lawrence Berkeley National Laboratory. He received his Ph.D. in physics from UC Berkeley in 1976. After having worked at the IBM Watson Research Center, Bell Laboratories, and U. of Pennsylvania, he joined the UC Berkeley faculty in 1980.\nProfessor Louie is an elected member of the National Academy of Sciences, American Academy of Arts & Sciences, and Academia Sinica, as well as a fellow of the American Physical Society (APS) and the American Association for the Advancement of Science. Among his other honors, he is recipient of the APS Aneesur Rahman Prize for Computational Physics, APS Davisson-Germer Prize in Surface Physics, Materials Theory Award of the Materials Research Society, Foresight Institute Richard P. Feynman Prize in Nanotechnology, and U.S. Department of Energy Award for Sustained Outstanding Research in Solid State Physics.\nProfessor Louie’s research spans a broad spectrum of topics in theoretical condensed matter physics and nanoscience. He is known for his pioneering work on the ab initio GW method, which led to the resolution of the bandgap problem and the founding of the field of first-principles study of excited-state properties of materials, and for his seminal work on surfaces and interfaces, nanostructures, and reduced-dimensional systems.","created":"Thu Oct 19 16:30:00 UTC 2023","thumbnail":"654b72dee4b0c3a3247a7f8e","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653159a7e4b06e68e04999d2","name":"10: Photocatalysis on TiO2: insights from simulations","description":"10th MARVEL Distinguished Lecture (MDL) - Annabella Selloni\nRecorded on May 16, 2017.\n\nAbstract — TiO2-based photocatalysis for the degradation of pollutants and the splitting of water into H2 and O2 has been an important area of research for decades. In this talk I shall discuss recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms in TiO2-based heterogeneous photocalysis. Examples will focus on the structure and reactivity of anatase TiO2 aqueous interfaces, the behavior of charge carriers at the interface, and the formation and structure of so-called black TiO2, a promising functional material capable to absorb the whole spectrum of visible light.\n\nAbout the speaker — Annabella Selloni graduated in physics at the University “La Sapienza” (Roma, Italy), and received her Ph.D. degree from the Swiss Federal Institute of Technology (Lausanne, Switzerland). She joined the Department of Chemistry of Princeton University in 1999. Her main research interests are metal oxide surfaces and interfaces, photocatalysis and photovoltaics.\n","created":"Thu Oct 19 16:30:31 UTC 2023","thumbnail":"654b74c0e4b0c3a3247a805d","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653159c9e4b06e68e04999e1","name":"9: Interactive and automated exploration of reaction mechanisms","description":"9th MARVEL Distinguished Lecture (MDL) - Markus Reiher\nRecorded on March 8, 2017.\n\nAbstract — A prominent focus of molecular science has been the understanding and design of functional molecules and materials. This brings about new challenges for theoretical chemistry. As the electron correlation problem prevails, we are faced with the necessity to obtain theoretical results of predictable accuracy for molecules of increasing size and number. Moreover, the molecular composition, which is required as input for a quantum chemical calculation, might not be known, but the target of a design attempt. Then, the relevant chemical processes are not necessarily known, but need to be explored and identified. Whereas parts of these challenges have already been addressed by the development of specific methods (such as linear scaling or high-throughput screening), the fact that an enormous multitude of structures featuring various types of electron correlation needs to be considered calls for integrated approaches. This holds particularly true for predictions on complex chemical processes that encode function (e.g., through reaction networks). In my talk, I will discuss such challenges and present some of our latest developments that range from automated and interactive explorative approaches with error control for density functional theory to automated benchmarking based on black-box density matrix renormalization group calculations including dynamic correlation.\n\nAbout the speaker — Born in Paderborn (Westphalia) in 1971, diploma in chemistry from the University of Bielefeld in 1995, PhD in theoretical chemistry from the same University with Professor Juergen Hinze in 1998, habilitation in theoretical chemistry at the University of Erlangen-Nuremberg with Professor Bernd Artur Hess from 1999 to 2002, 'venia legendi' in summer 2003, Oct. 2003 - Mar. 2005 Privatdozent at the University of Bonn, during this time representative (Lehrstuhlvertreter) of the Chair of Theoretical Chemistry at Erlangen (2003/2004) and of the Chair of Theoretical Chemistry at Bonn (2004/2005), Dec. 2004 offer of a position 'full professor in theoretical chemistry' at the University of Groningen, Apr. 2005 - Jan. 2006 Professor for Physical Chemistry (designation: Theory) at the University of Jena, since Feb. 2006 Professor for Theoretical Chemistry at ETH Zurich (Laboratory of Physical Chemistry from 2006 to 2011 as ausserordentlicher Professor and since 2011 as ordentlicher Professor); Markus Reiher served as head of the Laboratory of Physical Chemistry from 2009 to 2010; research fellow during short-time research stays in Tel Aviv (2000), Budapest (2001), Tromsø (2003/2004), Lund (2006), and Singapore (2009); awards include the 2004 Award of the 'Arbeitsgemeinschaft Deutscher Universitaetsprofessoren fuer Chemie' (ADUC Jahrespreis 2004), the Emmy-Noether-Habilitationspreis 2003 of the University of Erlangen-Nuremberg, in 2005 the Dozentenstipendium of the Fonds der Chemischen Industrie, and in 2010 the OYGA award of the Lise-Meitner-Minerva Center for Computational Chemistry Jerusalem and the Golden Owl of the students of ETH Zurich.","created":"Thu Oct 19 16:31:05 UTC 2023","thumbnail":"654b771be4b0c3a3247a80ff","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"653159e6e4b06e68e04999eb","name":"8: Homogeneous and heterogeneous catalysis: two challenges for modern quantum chemistry","description":"8th MARVEL Distinguished Lecture (MDL) - Laura Gagliardi\nRecorded on December 20, 2016.\n\nAbstract — Quantum chemistry is a fundamental tool for the understanding and prediction of catalytic processes. I will discuss our computational studies on homo- and heterobimetallic compounds featuring metal-metal multiple bonds and their reactivity. Various quantum chemical methods are employed to study these systems, ranging from Kohn-Sham density functional theory to our newly developed multireference version of density functional theory. I will then discuss our recent investigations of supported Ni and Co catalysts at the Zr6 node of the metal-organic framework NU-1000. These systems exhibit interesting properties in catalyzing ethylene dimerization and hydrogenation. Computational studies reveal important insights regarding the possible mechanisms of the catalysis. A library of transition metals is now under investigation, in order to screen for the best catalyst, and structure-function relationships are beginning to emerge from computational screening.\n\nAbout the speaker — Laura Gagliardi was born and raised in Bologna, Italy. She completed her undergraduate and graduate studies at the University of Bologna. She defended her PhD thesis (in theoretical chemistry) in 1997, focusing on the development of configuration interaction methods. She then spent two years as a postdoctoral research associate in Cambridge, UK, where she worked on density functional theory and actinide chemistry. She started her independent career as an assistant professor at the University of Palermo, Italy, in 2002, and two years later received the annual award of the International Academy of Quantum Molecular Science to scientists under 40. In 2005, she moved to the University of Geneva, Switzerland as an associate professor, and in 2009 she moved to the University of Minnesota as a full professor—the latter institution recognized her as a Distinguished McKnight University Professor in 2014, and she currently directs Minnesota’s Chemical Theory Center. Since 2014, she has also been director of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center funded by the US Department of Energy. In 2016 she won the Bourke Award of the Royal Society of Chemistry, UK and she became a fellow of the Royal Society of Chemistry, UK. Since 2016 she has become associate editor for Journal of Chemical Theory and Computation, an American Chemical Society publication.\nGagliardi develops novel quantum chemical methods and applies them to problems related to sustainability. Specifically, she explores molecular systems and materials used in catalysis, separations (including carbon dioxide sequestration), and in photovoltaic applications. She is also interested in photochemical processes and heavy-element chemistry. Her research is aimed at explaining existing phenomena and predicting structure-function relationships for new molecular and material design. She has co-authored more than 240 peer-reviewed papers.","created":"Thu Oct 19 16:31:34 UTC 2023","thumbnail":"654b708fe4b0c3a3247a7ea6","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315a23e4b06e68e04999fe","name":"7: Structure and dynamics in batteries, supercapacitors and fuel cell materials","description":"7th MARVEL Distinguished Lecture (MDL) - Clare Grey\nRecorded on October 26, 2016.\n\nAbstract — This talk will describe recent applications of NMR spectroscopy and pair distribution function (PDF) analysis of total scattering data to study electrode materials for energy storage and conversion. In particular, the focus will be on areas of our work where the combination of theory and experiment has been critical for interpreting experimental data and/or for understanding electronic structure. The use of 6,7Li, 23Na and more recently 17O NMR spectroscopy to investigate structural disorder, defects and dynamics in paramagnetic materials will be described. Examples include the development of methods to understand how Mg substitution in Na manganates affects rate performance of a series of layered phases in Na-ion batteries, to quantify stacking faults in intergrowth structures, and to investigate the transport mechanism in the ionic and electronic conductor La2NiO4+. Many battery and supercapacitor materials are amorphous and methods to extract structure from these highly disordered systems and to determine the mechanisms for charge storage will be described.\n\nAbout the speaker — Clare P. Grey is the Geoffrey Moorhouse-Gibson Professor of Chemistry at Cambridge University and a Fellow of Pembroke College Cambridge. She received a BA and D. Phil. (1991) in Chemistry from the University of Oxford. After post-doctoral fellowships in the Netherlands and at DuPont CR&D in Wilmington, DE, joined the faculty at Stony Brook University (SBU) in 1994, moving Cambridge in 2009, maintaining an adjunct position at SBU. Her recent honours and awards include the 2011 Royal Society Kavli Lecture and Medal for work relating to the Environment/Energy and the Davy Award (2014), and the Arfvedson-Schlenk-Preis from the German Chemical Society (2015). She is a Fellow of the Royal Society. Her current research interests include the use of solid state NMR and diffraction-based methods to determine structure-function relationships in materials for energy storage (batteries and supercapacitors), conversion (fuel cells) and carbon capture.","created":"Thu Oct 19 16:32:35 UTC 2023","thumbnail":"654b6e6ae4b0c3a3247a7da2","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315a3fe4b06e68e0499a0d","name":"6: The Materials Genome and the transformation of materials science and engineering","description":"6th MARVEL Distinguished Lecture (MDL) - Gerbrand Ceder\nRecorded on January 25, 2016.\n\nAbstract — Novel materials design is a critical capability to address several urgent societal problems. But materials development is difficult and time consuming due to the lack of quantitative information on the properties, synthesis and behavior of novel materials. The confluence of high-throughput computing, big data, and data analytics is likely to transform the way materials development is done in the next decade. I will show several examples of the impact of the Materials Genome in developing new materials and nucleating new ideas in materials science. As one example, the Materials Project has as its objective to use high-throughput first principles computations on an unparalleled scale to provide basic materials property data on all known and many potential new inorganic compounds, thereby accelerating the search for new materials.\nI believe it is possible to within ten years determine most of the intrinsic properties of all known compounds, thereby generating the Materials Genome. Finally, I will also describe how this will displace the bottleneck of materials development towards materials synthesis, and show some initial work we have started to develop a quantitative theory of materials synthesis, so that materials development can be accelerated all the way from design to device integration.\n\nAbout the speaker — Gerbrand Ceder is The Chancellor’s Professor of Materials Science and Engineering at UC Berkeley. He received an engineering degree from the University of Leuven, Belgium, and a Ph.D. in Materials Science from the University of California at Berkeley in 1991. Between 1991 and 2015 was a Professor in Materials Science at the Massachusetts Institute of Technology. Dr. Ceder’s research interests lie in the computationally driven design of novel materials for energy generation and storage. He has published over 350 scientific papers, and holds several U.S. patents. He has served on MIT’s Energy Council as well as on several DOE committees, including the workgroup preparing the Basic Needs for Electrical Energy Storage report, and has advised the government’s Office of Science and Technology Policy on the role of computation in materials development, leading to the Materials Genome Initiative. He is a Fellow of the Materials Research Society and a member of the Royal Flemish Academy of Arts and Sciences. He has received the MRS Gold Medal, the Battery Research Award from the Electrochemical Society, the Career Award from the National Science Foundation, and the Robert Lansing Hardy Award from The Metals, Minerals and Materials Society, as well as several teaching awards. He is a co-founder of Computational Modeling Consultants, Pellion Technologies, and The Materials Project. \n","created":"Thu Oct 19 16:33:03 UTC 2023","thumbnail":"654b6c05e4b0c3a3247a7c9b","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315a55e4b06e68e0499a17","name":"5: The MARVEL initiative and the integration of the fifth paradigm of science","description":"5th MARVEL Distinguished Lecture (MDL) - Pierre Villars\nRecorded on November 11, 2015.\n\nAbstract — Confronted with the explosion of computing power, as well as materials data information Gray proposed in 2009 the Fourth Paradigm of Science: Data-Intensive Discovery through Data Exploration (eScience), which means to electronically unify experiment, theory and computation. The executive office of the president National Science and Technology Council of the United States has launched mid-2011 the whitepaper Materials Genome Initiative for Global Competitiveness having as major aim to shorten the time between discovery of advanced materials and its industrial application by at least a factor two. In 2014 JST has started a Japanese Project called Materials Informatics, Materials Design by Digital Data Driven Method. In the same year SNSF (Switzerland) has started the NCCR MARVEL Initiative called Material’s Revolution: Computational Design and Discovery of Novel Materials.\nReflecting these new trends, many ideas have been proposed to explore new dimensions trying to derive interesting knowledge from a simple collection of many data. To show a clear direction for such trends, it is necessary to draw a roadmap by taking advantage of scientific data, namely in case of this publication we select scientific data on materials.","created":"Thu Oct 19 16:33:25 UTC 2023","thumbnail":"654b6936e4b0c3a3247a7be0","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315a70e4b06e68e0499a2f","name":"4: Atomic collapse in graphene","description":"4th MARVEL Distinguished Lecture (MDL) - Leonid Levitov\nRecorded on October 13, 2015.\n\nAbstract — Since the discovery that electrons in graphene behave as massless Dirac fermions, the single-atom-thick material has become a fertile playground for testing exotic predictions of quantum electrodynamics, such as Klein tunneling and the fractional quantum Hall effect. Now add to that list atomic collapse, the spontaneous formation of electrons and positrons in the electrostatic field of a super-heavy atomic nucleus. The atomic collapse was predicted to manifest itself in quasi-stationary states which have complex-valued energies and which decay rapidly. However, the atoms created artificially in laboratory have nuclear charge only up to Z = 118, which falls short of the predicted threshold for collapse. Interest in this problem has been revived with the advent of graphene, where because of a large fine structure constant the collapse is expected for Z of order unity. In this talk we will discuss the symmetry aspects of atomic collapse, in particular the anomalous breaking of scale invariance. We will also describe recent experiments that use scanning tunneling microscopy (STM) to probe atomic collapse near STM-controlled artificial compound nuclei.\n\nAbout the speaker — Leonid Levitov published over a hundred refereed papers and reviews in the fields of quantum transport, nano-electronics, solid-state quantum computing, cold atoms, quantum noise, growth and pattern formation, which can be found at the home page http://www.mit.edu/~levitov. He pioneered in the theory of quasicrystals, orderly materials with non-crystallographic symmetries discovered in 1985. Leonid co‐authored a theory explaining the structural properties of quasi-crystals by introducing the concept of a structure projected from a high-dimensional periodic structure. In the 90's, he pioneered in the theory of quantum noise. Leonid formulated the counting statistics approach, which evolved into a new tool in the field of quantum transport. In 1993, he developed the concept of coherent current pulses allowing the transmission of electrical signals in a noise‐free fashion. These pulses, observed in 2013 and dubbed 'levitons', have become the basis of electron optics. In the last 10 years, Leonid developed theory of electronic properties of graphene, a newly discovered two‐dimensional electron system.","created":"Thu Oct 19 16:33:52 UTC 2023","thumbnail":"654b6720e4b0c3a3247a7b40","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"},{"id":"65315a8ae4b06e68e0499a37","name":"3: On the mesoscale science frontier in materials theory and simulation","description":"3rd MARVEL Distinguished Lecture (MDL) - Sidney Yip\nRecorded on August 31, 2015.\nApologies for the bad audio for the first minute, it ends at 0:00:55.\n\nAbstract — A frontier in theory, modeling and simulation of materials exists at the mesoscale. The challenge is to predict and explain properties and behavior at the macroscale (usually from experiments) using model and simulation at the nano-level. At stake is the determination of the controlling mechanisms and the ability to manipulate the functionality of specific materials. Conceptually it is also the key to expand on the notion of self-organized criticality. We consider examples of materials aging phenomena where the challenge lies in dealing with the slow dynamics involved and bridging time scales in multiscale and multiphysics simulations. These examples include glass viscosity, creep in crystalline and amorphous solids, and cement setting and durability.\n\nAbout the speaker — After receiving all his degrees at the University of Michigan, Sidney Yip served on the MIT faculty for 50 years, the last five as emeritus, with research first in theoretical studies of particle and fluid transport, and later in atomistic modeling and simulation of materials. A Fellow of the American Physical Society, he has received awards from the Alexander von Humboldt Foundation, the Chinese Academy of Sciences, and the Journal of Nuclear Materials. Recently he completed a text Nuclear Radiation Interactions (World Scientific, Singapore, 2014).","created":"Thu Oct 19 16:34:18 UTC 2023","thumbnail":"654b4e29e4b0c3a3247a78df","authorId":"649ad15af7aa6e15fad92ed5","spaces":["62dfafa8e4b0cc21d437dcea"],"resource_type":"dataset"}][endorder]