Program

You can download the program in pdf.

Inaugural Symposium for “Computational Materials Program of Excellence”, September 04-06 2019

Place: Students’ Cohort

Day 1 – 04.09
Time Speaker Affiliation Presentation
08.00 Registration. Morning Coffee-break
09:00-09:10 Welcome speech of the Skoltech President Alexander Kuleshov
09:10-09:55 Roberto Car Princeton University Boosting ab initio Molecular Dynamics with Artificial Intelligence
09:55-10:40 Alexander Shapeev Skoltech Machine-learning interatomic potentials
10:40-11:00 Coffee Break
11:00-11:45 Matthias Scheffler Fritz Haber Institute Subgroup Discovery and Multi-Task SISSO for Novel Materials Discovery
11:45-12:30 Joerg Neugebauer Max Planck Institute for Iron Research Ab initio guided materials design and discovery
12:30-12:50 Group Photo 
12:50-14:00 LUNCH – Skoltech Canteen
14:00-14:45 Georg Kresse University of Vienna Hybrid perovskites: from the random phase approximation to machine learned potentials
14:45-15:30 Alexei Buchachenko Skoltech Defects in compressible solids: Lessons from atomic matrix isolation
15:30-15:50 Coffee Break
15:50-16:35 Volker Blum Duke University All-electron theory of real materials and molecules
16:35-17:20 Campus tour
17:20-19:00 Poster session
Day 2 – 05.09
Time Speaker Affiliation Presentation
09:00-09:45 Keith Stevenson Skoltech Battery materials: challenges for experiment and theory
09:45-10:30 Andrew Rappe University of Pennsylvania Innovation in the Discovery of New Materials for Energy Applications
10:30-11:00 Coffee Break
11:00-11:45 Sergey Levchenko Skoltech Predicting Properties of Small Polarons from First Principles
11:45-12:00 Ivan Kruglov Moscow Institute of Physics and Technology Computational study of P-T phase diagram of uranium
12:00-12:15 Alexander Kvashnin Skoltech Search for new superhard materials for industry: from computations to applications
12:15-12:30 Dmitrii Semenok Skoltech Perspectives of hydride superconductivity: theory and practice
12:30-14:00 LUNCH – Skoltech Canteen
14:00-14:45 Michele Parrinello ETH Zurich Machine learning and molecular dynamics
14:45-15:30 Alexandre Tkatchenko University of Luxembourg Covalent and Non-Covalent Interactions in Molecular Systems
15:30-15:50 Coffee Break
15:50-16:35 Denis Andrienko Max Planck Institute for Polymer Research Long-range Correlations, Finite-size Effects, and Intrinsic Defects in Organic Semiconductors
16:35-17:20 Andriy Zhugayevych Skoltech Modeling of electronic properties of organic semiconductors
Day 3 – 06.09
Time Speaker Affiliation Presentation
09:00-09:45 Leeor Kronik Weizmann Institute of Science Electron and optical spectroscopy from density functional theory: challenges and progress
09:45-10:30 Andrei Tchougreeff A.N. Frumkin Institute of Physical Chemistry & Electrochemistry of RAS From topology to electronic structure and back. Case of carbon allotropes
10:30-11:00 Coffee Break
11:00-11:45 Thomas Frauenheim Bremen Center for Computational Materials Science (BCCMS) Atomistic modeling of quantum processes at the nanoscale
11:45-12:30 Dmitry Aksenov Skoltech Towards high-throughput DFT modeling of energy materials
12:30-14:00 LUNCH – Skoltech Canteen
14:00-14:45 Zhigang Shuai Tsinghua University Computational understandings of organic energy conversion materials
14:45-15:30 Xavier Gonze Skoltech and UCL Vibrational effects in electronic structure: zero-point motion and Fröhlich polaron
15:30-15:50 Coffee Break
15:50-16:35 Vladimir I. Anisimov M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences Density Functional and Dynamical Mean-Field Theory (DFT+DMFT) method and its application to real materials
16:35-17:20 Industrial talks/Alexander Yakubovich Samsung “Computational Modeling of Materials for Organic Light Emitting Devices”.
17:20-17:40 Inauguration of the Program of Excellence and of RScF-laboratory
Computational Materials Discovery School

Place: EB-2 3006/3007

07.09 Hands-on training in computational codes
Time Tutor Affiliation Training
10:00-13:00
Xavier Gonze

Matteo Giantomassi

Skoltech and UCL Session on ABINIT
Sergey Levchenko Skoltech Session on FHI-aims
13:00-14:30 LUNCH 
14:30-17:30
Vladimir Anisimov M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences Session on AMULET (DMFT code)
Andriy Zhugayevych, Dmitry Aksenov, Sergey Tretiak Skoltech Crash course on materials modeling: Gaussian, VASP, MOPAC, LAMMPS, and toolboxes
08.09 Hands-on tutorial on USPEX (whole day)

Place: EB-2 3006/3007

10:00-17:30 Artem R. Oganov Skoltech Hands-on session on USPEX
13:00-14:00 LUNCH