Workshop III: Density-Functional Theory Calculations for Modeling Materials and Bio-Molecular Properties and Functions – A Hands-On Computer Course

October 30 - November 5, 2005

Schedule


Monday, October 31, 2005

9:00 - 10:00
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Basics of density-functional theory and fast guide to actual calculations
PDF Presentation

10:20 - 11:20
Karlheinz Schwarz (Technische Universität Wien)

From APW to LAPW to (L)APW+lo
Presentation (PowerPoint File)

11:20 - 12:20
Peter Blaha (Technische Universität Wien)

Introduction to the WIEN2k code

2:00 - 6:00
Peter Blaha (Vienna University of Technology) and Jutta Rogal (Fritz-Haber Institute)

Installing the WIEN2k code and Practical session I: Testing the numerical accuracy I, and calculating bulk E(V) curves

6:00 - 7:00
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Poster parade: announcing the posters, 2 minutes per participant
PDF Presentation


Tuesday, November 1, 2005

9:00 - 10:00
Peter Kratzer (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Algorithms for total-energy minimization and forces
Presentation (PowerPoint File)

10:20 - 11:20
Christian Ratsch (UCLA)

Structure optimization, phase trasitions, phonons
Presentation (PowerPoint File)

11:20 - 12:20
Peter Blaha (Technische Universität Wien)

k-point summation, "electron temperature", and more

2:00 - 6:00
Mahboubeh Hortamani (Fritz-Haber Institute) and Peter Kratzer (Fritz-Haber Institute)

Practical session II: Testing the numerical accuracy II, and calculating equilibrium structures, phase transitions frozen phonons
PDF Presentation


Wednesday, November 2, 2005

9:00 - 10:00
Martin Fuchs (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Comparison of different xc functionals
PDF Presentation

10:20 - 11:20
Jutta Rogal (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Charge densities, energy bands, density of states, and Fermi surfaces
PDF Presentation

11:20 - 12:20
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Bridging scales: Ab initio thermodynamics
Presentation (PowerPoint File)

2:00 - 6:00
Mira Todorova (University of Sydney) and Karsten Reuter (Fritz-Haber Institute)

Practical session III: Calculating charge densities, energy bands, and density of states


Thursday, November 3, 2005

9:00 - 10:00
Marcus Elstner (Universität-GHS Paderborn)

QM/MM calculations and applications to Biophysics

10:20 - 11:20
Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Bridging scales: Ab initio molecular dynamics and kinetic Monte Carlo
Presentation (PowerPoint File)

11:20 - 12:20
Mira Todorova (University of Sydney)

Calculating core-level shifts, surface core-level shifts, STM images
PDF Presentation

2:00 - 6:00
Jutta Rogal (Fritz-Haber Institute) and Yongsheng Zhang (Fritz-Haber Institute)

Practical session IV: Calculations for surfaces; surface structure, surface core-level shifts, and STM images


Friday, November 4, 2005

9:00 - 10:00
Peter Blaha (Technische Universität Wien)

Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering I
PDF Presentation

10:20 - 11:20
Karlheinz Schwarz (Technische Universität Wien)

Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering II
Presentation (PowerPoint File)

11:20 - 12:20
Claudia Ambrosch-Draxl (Karl-Franzens-Universität Graz)

Electron-phonon coupling
PDF Presentation
Presentation (PowerPoint File)


Saturday, November 5, 2005

9:00 - 10:00
Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Novel functionals and the GW approach
PDF Presentation

10:20 - 11:20
Claudia Ambrosch-Draxl (Karl-Franzens-Universität Graz)

Excited states: time-dependent DFT, self-energies in the GW approximation, and evaluating the Bethe-Salpeter equation
PDF Presentation

11:20 - 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.
PDF Presentation