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]
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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]