Sunday, October 30, 2005
Afternoon Session
18:00
Arrival: informal get-together, registration and dinner
Workshop III: Density-Functional Theory Calculations for Modeling Materials and Bio-Molecular Properties and Functions – A Hands-On Computer Course
Part of the Long Program Bridging Time and Length Scales in Materials Science and Bio-Physics
October 30 - November 5, 2005
Schedule
All times in this Schedule are Pacific Time (PT)
Monday, October 31, 2005
Morning Session
08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-10:00
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Basics of density-functional theory and fast guide to actual calculations10:00-10:20
Break
10:20-11:20
11:20-12:20
Peter Blaha (Technische Universität Wien)
Introduction to the WIEN2k codeAfternoon Session
12:20-13:00
Lunch (on your own)
14:00-18:00
Peter Blaha (Technische Universität Wien)
Installing the WIEN2k code and Practical session I: Testing the numerical accuracy I, and calculating bulk E(V) curves 18:00-19:00
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Poster parade: announcing the posters, 2 minutes per participant19:00
Poster Session with Dinner Buffet (posters will be on display until the end of the week)
Tuesday, November 1, 2005
Morning Session
08:30-09:00
Continental Breakfast
09:00-10:00
10:00-10:20
Break
10:20-11:20
Christian Ratsch (Institute for Pure and Applied Mathematics)
Structure optimization, phase trasitions, phonons11:20-12:20
Peter Blaha (Technische Universität Wien)
k-point summation, electron temperature, and moreAfternoon Session
12:20-14:00
Lunch (on your own)
14:00-18:00
Mahboubeh Hortamani (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Practical session II: Testing the numerical accuracy II, and calculating equilibrium structures, phase transitions frozen phonons18:00
Dinner break...and back to the computers
Wednesday, November 2, 2005
Morning Session
08:30-09:00
Continental Breakfast
09:00-10:00
Martin Fuchs (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Comparison of different xc functionals 10:00-10:20
Break
10:20-11:20
Jutta Rogal (New York University)
Charge densities, energy bands, density of states, and Fermi surfaces11:20-12:20
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Bridging scales: Ab initio thermodynamicsAfternoon Session
12:20-14:00
Lunch (on your own)
14:00-18:00
Mira Todorova (University of Sydney)
Practical session III: Calculating charge densities, energy bands, and density of states18:00
Dinner break...and back to the computers
Thursday, November 3, 2005
Morning Session
08:30-09:00
Continental Breakfast
09:00-10:00
Marcus Elstner (Universität-GHS Paderborn)
QM/MM calculations and applications to Biophysics10:00-10:20
Break
10:20-11:20
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Bridging scales: Ab initio molecular dynamics and kinetic Monte Carlo11:20-12:20
Mira Todorova (University of Sydney)
Calculating core-level shifts, surface core-level shifts, STM imagesAfternoon Session
12:20-14:00
Lunch (on your own)
14:00-18:00
Igor Ying-Zhang (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Practical session IV: Calculations for surfaces; surface structure, surface core-level shifts, and STM images 18:00
Dinner break...and back to the computers
Friday, November 4, 2005
Morning Session
08:30-09:00
Continental Breakfast
09:00-10:00
Peter Blaha (Technische Universität Wien)
Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering I 10:00-10:20
Break
10:20-11:20
Karlheinz Schwarz (Technische Universität Wien)
Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering II11:20-12:20
Afternoon Session
12:20-14:00
Lunch (on your own)
14:00-18:00
Practical session V: Calculations on your own problems (with the help of all tutors)
18:00
Dinner break...and back to the computers
Saturday, November 5, 2005
Morning Session
08:30-09:00
Continental Breakfast
09:00-10:00
Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Novel functionals and the GW approach10:00-10:20
Break
10:20-11:20
Claudia Ambrosch-Draxl (University of Leoben)
Excited states: time-dependent DFT, self-energies in the GW approximation, and evaluating the Bethe-Salpeter equation11:20-12:20
Joerg Behler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Comparison of different methods and codes:(L) APW, LMTO, PAW, pseudo potentials, gaussian, etc.Afternoon Session
12:20
Lunch (on your own) followed by rollerblading or biking at Venice and Santa Monica beaches