Hands-on Tutorial Workshop 2011 on Ab Initio Molecular Simulations:
Toward a First-Principles Understanding of
Materials Properties and Functions
Berlin, July 12 - 21, 2011
Workshop presentations - Download Presentation Slides
Tuesday, July 12: The Big Picture: Electronic Structure Theory | ||
| 14:45-15:45 | Matthias Scheffler (FHI Berlin) - Computational materials sciences from first principles: Status, achievements, challenges | [Download Presentation] |
| 15:45-16:45 | Joachim Sauer (HU Berlin) - Quantum Chemistry and wave function based methods | [Download Presentation] |
Wednesday, July 13: The Basics of Density Functional Theory | ||
| 9:00-10:00 | Fabio Della Sala (NNL, Lecce) - XC functionals for the ground state | [Download Presentation] |
| 10:00-11:00 | Volker Blum (FHI Berlin) - The nuts and bolts of electronic structure theory: basis sets, grids, relativity etc. | [Download Presentation] |
| 11:30-12:30 | Jürgen Wieferink (FHI Berlin) - The nuts and bolts of electronic structure theory (II): Self-consistency, gradients, relaxation and vibrations | [Download Presentation] |
| 14:00-18:00 | Practical session 1 - The basics of electronic structure theory (V. Atalla, O. Hofmann, S. Levchenko) | [Download Presentation] [Download Instructions] |
Thursday, July 14: Periodic Systems | ||
| 9:00-10:00 | Sergey Levchenko (FHI Berlin) - Basics for periodic systems | [Download Presentation] |
| 10:00-11:00 | Claudia Ambrosch-Draxl (Uni Leoben) - LAPW and related methods: the example of the Exciting code | [Download Presentation] |
| 11:30-12:30 | Martijn Marsman (Uni Wien) - Plane wave methods, pseudopotentials, and PAW: the example of the VASP code | [Download Presentation] |
| 14:00-18:00 | Practical session 2 - Periodic systems: Solids, surfaces, band structure and reconstruction (J. Wieferink, L. Nemec) | [Download Presentation] [Download Instructions] |
Friday, July 15: Beyond LDA/GGA | ||
| 9:00-10:00 | Hardy Gross (MPI Halle) - XC beyond static DFT | [Download Presentation] |
| 10:00-11:00 | Alexandre Tkatchenko (FHI Berlin) - Approaches to van der Waals | [Download Presentation] |
| 11:30-12:30 | Xinguo Ren (FHI Berlin) - Beyond LDA and GGA in practice | [Download Presentation] |
| 14:00-18:00 | Practical session 3 - Weekend research project (beginning): Conformational space and energetics of (bio)molecules: Physical concepts and performance of DFT-based and correlated methods (A. Tkatchenko, C. Baldauf, M. Ropo) | [Download Presentation] [Download Instructions] |
Monday, July 18: Ab initio Thermodynamics | ||
| 9:00-10:00 | Elizabeth C. Beret, Luca Ghiringhelli (FHI Berlin) - Ab initio atomistic thermodynamics | [Download Presentation] |
| 10:00-11:00 | Gus Hart (Brigham Young University) - Cluster expansion and multiscale modelling | [Download Presentation] |
| 11:30-12:30 | Aron Walsh (UCL London) - Modelling materials and processes for solar cells | [Download Presentation] |
| 14:00-18:00 | Practical session 4 - Multiscale modeling of configurational energetics (G. Hart, V. Blum, N. Richter) | [Download Presentation] [Download Instructions] |
| 20:00-20:30 | Matthias Scheffler (FHI) - One hundred years of science in Dahlem: History of the FHI and of the MPG | [Download Presentation] |
Tuesday, July 19: Molecular Dynamics and Time-Dependent DFT | ||
| 9:00-10:00 | Roberto Car (Princeton) - Ab initio molecular dynamics: from the basics up to quantum effects | [Download Presentation] |
| 10:00-11:00 | Christian Carbogno (FHI Berlin and UC Santa Barbara) - Thermostats and thermal transport in solids | [Download Presentation] |
| 11:30-12:30 | Heiko Appel (FHI Berlin) - Introduction to real-space, linear-response, and time-dependent methods: the example of the Octopus code | [Download Presentation] |
| 14:00-18:00 | Practical session 5 - Phonons, molecular dynamics and free energies for solids (C. Carbogno, L. Ghiringhelli, M. Rossi) | [Download Presentation Part 1] [Download Presentation Part 2] [Download Instructions] |
Wednesday, July 20: Spectroscopy and Transport | ||
| 9:00-10:00 | Patrick Rinke (FHI Berlin) - Excited states and GW/BSE | [Download Presentation] |
| 10:00-11:00 | Silke Biermann (Ecole Polytechnique, Palaiseau) - Strong correlation - what is it, and how to tackle it (DMFT) | [Download Presentation] |
| 11:30-12:30 | Hong Guo (McGill University) - Basics of electronic transport | [Download Presentation] |
| 14:00-18:00 | Practical session 6 - Computational spectroscopy (H. Appel, P. Rinke, F. Caruso) | [Download Presentation] [Download Instructions] |
Thursday, July 21: Electronic Structure Frontiers | ||
| 09:00-10:00 | Karsten Reuter (TU München) - Towards first-principles chemical engineering | [Download Presentation] |
| 10:00-11:00 | Stefan Lampenscherf (Siemens AG, Corporate Technology) - Electronic structure theory in industry | |
| 11:30-12:30 | Thomas Schulthess (ETH Zürich) - Electronic structure theory at the petascale and beyond | [Download Presentation] |