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36: Ab-initio Green's functions methods for molecules and solids.
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?'
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Day 1
PWTK overview & basics
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Day 2
Using PWTK on HPC machines; Convergence tests made easy by PWTK
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Day 3
Automating calculations and analyzing results with PWTK & XCrySDen
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Day 4
Workflows (PDOS, DIFDEN, NEB, plugins)
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Day 5
Special session: HOW TO script this & that (suggestions from participants)
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Day 1
Do you want to learn the main features of the QUANTUM ESPRESSO code and develop practical skills for your research and academic work? The MaX School, which took place on 19–21 June 2024, offered a balanced approach between theoretical knowledge and practical application, aimed at beginners and advanced participants. Distinguished tutors included Paolo Giannozzi, Professor of Condensed Matter Physics at the University of Udine, Italy; Stefano de Gironcoli, Professor of Computational Condensed Matter Physics at the International School for Advanced Studies (SISSA) in Trieste; Pietro Delugas and Oscar Baseggio, both Research Software Engineers at SISSA; Anton Kokalj, Senior Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; Matic Poberžnik, Postdoctoral Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; and Laura Bellentani, HPC Scientific Application Engineer at the CINECA Supercomputing Centre.
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Day 2
Do you want to learn the main features of the QUANTUM ESPRESSO code and develop practical skills for your research and academic work? The MaX School, which took place on 19–21 June 2024, offered a balanced approach between theoretical knowledge and practical application, aimed at beginners and advanced participants. Distinguished tutors included Paolo Giannozzi, Professor of Condensed Matter Physics at the University of Udine, Italy; Stefano de Gironcoli, Professor of Computational Condensed Matter Physics at the International School for Advanced Studies (SISSA) in Trieste; Pietro Delugas and Oscar Baseggio, both Research Software Engineers at SISSA; Anton Kokalj, Senior Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; Matic Poberžnik, Postdoctoral Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; and Laura Bellentani, HPC Scientific Application Engineer at the CINECA Supercomputing Centre.
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Day 3
Do you want to learn the main features of the QUANTUM ESPRESSO code and develop practical skills for your research and academic work? The MaX School, which took place on 19–21 June 2024, offered a balanced approach between theoretical knowledge and practical application, aimed at beginners and advanced participants. Distinguished tutors included Paolo Giannozzi, Professor of Condensed Matter Physics at the University of Udine, Italy; Stefano de Gironcoli, Professor of Computational Condensed Matter Physics at the International School for Advanced Studies (SISSA) in Trieste; Pietro Delugas and Oscar Baseggio, both Research Software Engineers at SISSA; Anton Kokalj, Senior Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; Matic Poberžnik, Postdoctoral Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; and Laura Bellentani, HPC Scientific Application Engineer at the CINECA Supercomputing Centre.
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Fueling the Digital Chemistry Revolution with Language and Multimodal Foundation Models
Teodoro Laino
Fueling the Digital Chemistry Revolution with Language and Multimodal Foundation Models
A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
- a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
- a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
- a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
- a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations.
Machine learning methods are revolutionizing the way we approach materials design, making an impact in each, yet, it is rare that they fully exploit information and data from different modalities and sources. The aim of this workshop is thus two-fold:
- Young researchers will have the opportunity to grow solid foundations and a complete overview of cutting-edge machine-learning methods that enable the community to tackle outstanding challenges across diverse domains in materials design and discovery.
- Attendees will have the chance to discuss and identify routes on how to best combine information of different nature towards a unified vision (and solution) of the material design and discovery problem. To this end, during the workshop part, invited and contributed speakers, and panel discussions will take place, with a focus on multi-modal, multi-objective, and multi-fidelity machine learning methods in materials science.
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Fueling the Digital Chemistry Revolution with Language and Multimodal Foundation Models
A rooted knowledge and understanding of the material and its properties stems from a holistic perspective. Indeed, when discussing the properties of a newly engineered material, it is common to present:
- a text-based description of the sequence of actions through which such material was obtained, listing key variables as scalars.
- a characterization of its structure by means of advanced microscopy (e.g., 2D images, 3D tomographies, 4D spatio-temporal analysis) and spectroscopy (e.g., adsorption spectra, NMR spectra), also with the aid of atomistic and electronic structure simulations.
- a list of key performance indicators, in the form of scalar variables (e.g. the mechanical properties of an alloy or the Seebeck coefficient of a thermoelectric) or a time-series (e.g., activity of a catalyst over time, the capacity of a battery over time).
- a mechanistic discussion of the relationships that link structure-to-property, often through quantities extracted from electronic structure and atomistic scale simulations.
Machine learning methods are revolutionizing the way we approach materials design, making an impact in each, yet, it is rare that they fully exploit information and data from different modalities and sources. The aim of this workshop is thus two-fold:
- Young researchers will have the opportunity to grow solid foundations and a complete overview of cutting-edge machine-learning methods that enable the community to tackle outstanding challenges across diverse domains in materials design and discovery.
- Attendees will have the chance to discuss and identify routes on how to best combine information of different nature towards a unified vision (and solution) of the material design and discovery problem. To this end, during the workshop part, invited and contributed speakers, and panel discussions will take place, with a focus on multi-modal, multi-objective, and multi-fidelity machine learning methods in materials science.