MARVEL Distinguished Lectures

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".

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"

3rd MARVEL Distinguished Lecture (MDL) - Sidney Yip
Recorded on August 31, 2015.
Apologies for the bad audio for the first minute, it ends at 0:00:55.

Abstract — 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.

About 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).

4th MARVEL Distinguished Lecture (MDL) - Leonid Levitov
Recorded on October 13, 2015.

Abstract — 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.

About 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.

5th MARVEL Distinguished Lecture (MDL) - Pierre Villars
Recorded on November 11, 2015.

Abstract — 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.
Reflecting 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.

6th MARVEL Distinguished Lecture (MDL) - Gerbrand Ceder
Recorded on January 25, 2016.

Abstract — 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.
I 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.

About 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.

7th MARVEL Distinguished Lecture (MDL) - Clare Grey
Recorded on October 26, 2016.

Abstract — 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.

About 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.

8th MARVEL Distinguished Lecture (MDL) - Laura Gagliardi
Recorded on December 20, 2016.

Abstract — 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.

About 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.
Gagliardi 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.

9th MARVEL Distinguished Lecture (MDL) - Markus Reiher
Recorded on March 8, 2017.

Abstract — 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.

About 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.

10th MARVEL Distinguished Lecture (MDL) - Annabella Selloni
Recorded on May 16, 2017.

Abstract — 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.

About 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.

11th MARVEL Distinguished Lecture (MDL) - Steven G. Louie
Recorded on July 21, 2017.

Abstract — 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.

About 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.
Professor 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.
Professor 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.

12th MARVEL Distinguished Lecture (MDL) - Sally Price
Recorded on September 11, 2017.

Abstract — 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.

About 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.