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 programme
All presentations and workshop materials can be downloaded
EITHER by clicking
on the titles in the program below
OR by using the link "Workshop Presentations"
in the menu on the left.
EITHER by clicking on the titles in the program below
OR by using the link "Workshop Presentations" in the menu on the left.
Keynote lectures: 50 minutes long, leaving 10 minutes for discussions.
Poster size: width = 1.15 m, height = 1.45 m
Tuesday, July 12: The Big Picture: Electronic Structure Theory | ||
| 11:30-14:30 | Harnackhaus (Lobby) | Registration |
| 14:30-14:45 | Harnackhaus (Goethesaal) | Introductory remarks |
| 14:45-15:45 | Harnackhaus (Goethesaal) | Matthias Scheffler (FHI Berlin) - Computational materials sciences from first principles: Status, achievements, challenges |
| 15:45-16:45 | Harnackhaus (Goethesaal) | Joachim Sauer (HU Berlin) - Quantum Chemistry and wave function based methods |
| 16:45-17:15 | Harnackhaus | Break |
| 17:15-20:00 | Harnackhaus (Goethesaal) | Poster parade (2 min. talks by all participants) |
| 20:00-22:00 | Richard-Willstätter-Haus (FHI) | Welcome Dinner |
Wednesday, July 13: The Basics of Density Functional Theory | ||
| 6:30-9:00 | Harnackhaus | Breakfast |
| 9:00-10:00 | Harnackhaus (Goethesaal) | Fabio Della Sala (NNL, Lecce) - XC functionals for the ground state |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Volker Blum (FHI Berlin) - The nuts and bolts of electronic structure theory: basis sets, grids, relativity etc. |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Jürgen Wieferink (FHI Berlin) - The nuts and bolts of electronic structure theory (II): Self-consistency, gradients, relaxation and vibrations |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch |
| 14:00-18:00 | FHI (Lecture Hall) | Practical session 1 - The basics of electronic structure theory (V. Atalla, O. Hofmann, S. Levchenko), presentation, instructions |
| 18:30-20:00 | Mensa (Freie Universität) | Dinner |
| 20:00-22:00 | Harnackhaus (Wintergarten) | Poster session for participants (posters will be up for the whole week) |
Thursday, July 14: Periodic Systems | ||
| 6:30-9:00 | Harnackhaus | Breakfast |
| 9:00-10:00 | Harnackhaus (Goethesaal) | Sergey Levchenko (FHI Berlin) - Basics for periodic systems |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Claudia Ambrosch-Draxl (Uni Leoben) - LAPW and related methods: the example of the Exciting code |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Martijn Marsman (Uni Wien) - Plane wave methods, pseudopotentials, and PAW: the example of the VASP code |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch |
| 14:00-18:00 | FHI (Lecture Hall) | Practical session 2 - Periodic systems: Solids, surfaces, band structure and reconstruction (J. Wieferink, L. Nemec), presentation, instructions |
| 18:30-20:00 | Mensa (Freie Universität) | Dinner |
| 20:00-22:00 | FHI (Lecture Hall) | Extra computer time with tutors on hand |
Friday, July 15: Beyond LDA/GGA | ||
| 6:30-9:00 | Harnackhaus | Breakfast |
| 9:00-10:00 | Harnackhaus (Goethesaal) | Hardy Gross (MPI Halle) - XC beyond static DFT |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Alexandre Tkatchenko (FHI Berlin) - Approaches to van der Waals |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Xinguo Ren (FHI Berlin) - Beyond LDA and GGA in practice |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch |
| 14:00-18:00 | FHI (Lecture Hall) | 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), presentation, instructions |
| 18:30-20:00 | Mensa (Freie Universität) | Dinner |
| 20:00-22:00 | FHI (Lecture Hall) | Extra computer time with tutors on hand |
Saturday, July 16 | ||
| 6:30-9:30 | Harnackhaus | Breakfast |
| 9:00-13:00 | FHI (Lecture Hall) | Weekend research project with tutors on hand |
| 14:00- | Berlin | Excursion (open end, see separate schedule) |
Sunday, July 17 | ||
| 7:00-10:00 | Harnackhaus | Breakfast |
| all day | FHI (Lecture Hall) | Weekend research project with tutors on hand (incl. light "working lunch" at the lecture hall) |
| 18:30-20:00 | Harnackhaus | "Working Dinner" |
Monday, July 18: Ab initio Thermodynamics | ||
| 6:30-9:00 | Harnackhaus | Breakfast |
| 9:00-10:00 | Harnackhaus (Goethesaal) | Elizabeth C. Beret / Luca Ghiringhelli (FHI Berlin) - Ab initio atomistic thermodynamics |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Gus Hart (Brigham Young University) - Cluster expansion and multiscale modelling |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Aron Walsh (UCL London) - Modelling materials and processes for solar cells |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch |
| 14:00-18:00 | FHI (Lecture Hall) | Practical session 4 - Multiscale modeling of configurational energetics (G. Hart, V. Blum, N. Richter), presentation, instructions |
| 18:30-20:00 | Mensa (Freie Universität) | Dinner |
| 20:00-20:30 | FHI (Lecture Hall) | Matthias Scheffler (FHI) - One hundred years of science in Dahlem: History of the FHI and of the MPG |
| 20:30-22:00 | FHI (Lecture Hall) | Extra computer time with tutors on hand |
Tuesday, July 19: Molecular Dynamics and Time-Dependent DFT | ||
| 9:00-10:00 | Harnackhaus (Goethesaal) | Roberto Car (Princeton) - Ab initio molecular dynamics: from the basics up to quantum effects |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Christian Carbogno (FHI Berlin and UC Santa Barbara) - Thermostats and thermal transport in solids |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Heiko Appel (FHI Berlin) - Introduction to real-space, linear-response, and time-dependent methods: the example of the Octopus code |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch |
| 14:00-18:00 | FHI (Lecture Hall) | Practical session 5 - Phonons, molecular dynamics and free energies for solids (C. Carbogno, L. Ghiringhelli, M. Rossi), presentation part 1, presentation part 2, instructions |
| 18:30-20:00 | Mensa (Freie Universität) | Dinner |
| 20:00-22:00 | FHI (Lecture Hall) | Extra computer time with tutors on hand |
Wednesday, July 20: Spectroscopy and Transport | ||
| 6:30-9:00 | Harnackhaus | Breakfast |
| 9:00-10:00 | Harnackhaus (Goethesaal) | Patrick Rinke (FHI Berlin) - Excited states and GW/BSE |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Silke Biermann (Ecole Polytechnique, Palaiseau) - Strong correlation - what is it, and how to tackle it (DMFT) |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Hong Guo (McGill University) - Basics of electronic transport |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch |
| 14:00-18:00 | FHI (Lecture Hall) | Practical session 6 - Computational spectroscopy (H. Appel, P. Rinke, F. Caruso), presentation, instructions |
| 18:30-20:00 | Mensa (Freie Universität) | Dinner |
| 20:00-22:00 | FHI (Lecture Hall) | Extra computer time with tutors on hand |
Thursday, July 21: Electronic Structure Frontiers | ||
| 6:30-9:00 | Harnackhaus | Breakfast |
| 09:00-10:00 | Harnackhaus (Goethesaal) | Karsten Reuter (TU München) - Towards first-principles chemical engineering |
| 10:00-11:00 | Harnackhaus (Goethesaal) | Stefan Lampenscherf (Siemens AG, Corporate Technology) - Electronic structure theory in industry |
| 11:00-11:30 | Harnackhaus | Break |
| 11:30-12:30 | Harnackhaus (Goethesaal) | Thomas Schulthess (ETH Zürich) - Electronic structure theory at the petascale and beyond |
| 12:30-14:00 | Mensa (Freie Universität) | Lunch and End of Workshop |