Monday, 9th of August: Introduction to the field
8:30-9:30 | Registration for the workshop | ||
9:30-10:45 | T1 | M. Scheffler: | |
Present Status of Computational Condensed Matter Physics | Lecture Notes | ||
10:45 | Coffee Break | ||
11:15-12:15 | T2 | P. Kratzer: | |
A fast guide to Density Functional Calculations | Lecture Notes (postscript.tar.gz) | ||
12:15-12:30 | D0 | T. Zywietz: | |
The program package fhi98md | |||
12:30-13:00 | D1 | A. L. Rosa: | |
Calculation of bulk properties | Lecture Notes (postscript, 2,965 kB) | ||
10:00 | Lunch | ||
15:00 | E1 | lattice constant and bulk modulus |
Tuesday, 10th of August: Basic knowledge
9:00-10:15 | T3 | O. Pankratov: |
Fundamentals of Density Functional Theory | ||
10:15 | Coffee Break | |
10:45-11:45 | T4 | J. Neugebauer: |
The plane-wave-pseudopotential method | ||
11:45-12:05 | D2 | S. Boeck: |
Convergence aspects | ||
12:05-12:30 | D3 | E. Penev: |
Bulk band structure calculations | ||
12:30 | Lunch | |
14:00 | E2 | speed of convergence |
bulk band structure | ||
18:00 | Reception and get-together | |
9:00-10:00 | T5 | J. Neugebauer: |
Algorithms for total energy minimization | ||
10:00 | Coffee Break | |
10:30-11:45 | T6 | M. Fuchs: |
Pseudopotentials for ab initio electronic structure calculations | ||
11:45 | Watch of the solar eclipse & Lunch | |
14:15-15:00 | D4 | E. Penev : |
Constructing Pseudopotentials with the Program fhi98PP | ||
15:00 | E3 | pseudopotential construction and tests |
performance of the pseudopotentials in solid state calculations | ||
17:00 | Poster Session (contributions by participants) | |
Thursday, 12th of August: XC-Functionals
9:00-10:15 | T7 | M. Fuchs: | |
Exchange-Correlation energy: from LDA to GGA and beyond | |||
10:15 | Coffee Break | ||
10:45-12:00 | T8 | P. Blaha: | |
LDA, GGA and meta-GGA calculations using the FP-LAPW method | |||
12:00-12:45 | D5 | G. Schwarz: | |
Surface Relaxation and surface band structure | Lecture Notes | ||
12:45 | Lunch | ||
14:00 | E4 | slab calculations | |
surface band structure | |||
17:00 | T9 | S. Boeck: | |
Future code developments: the modular plane-wave code fhi99ng |
Friday, 13th of August: Chemistry and Dynamics
9:00-10:00 | T10 | P. Kratzer: | |
Prerequisites for reliable modelling with first-principles methods | Lecture Notes | ||
10:00 | Coffee Break | ||
10:30-11:45 | T11 | M. Bockstedte: | |
Molecular dynamics for defects in semiconductors | |||
11:45-12:30 | T12 | A. Groß: | |
Ab initio molecular dynamics simulation of reactions | |||
12:30 | Lunch | ||
14:00 | D6 | T. Zywietz: | |
EZWAVE: a graphical user interface for fhi98md | |||
14:45 | E5 | visualisation of charge densities, surface states etc. |
Monday, 16th of August: Molecular Dynamics
9:00-10:30 | T13 | J. Hutter: |
First Principles Molecular Dynamics Calculations: Basic Theory and Applications | ||
10:30 | Coffee Break | |
11:00-12:00 | T14 | P. Carloni: |
Ab initio Molecular Dynamics studies of targets for anti-AIDS therapy | ||
12:00-12:45 | D7 | M. Bockstedte: |
Molecular Dynamics as implemented in fhi98md | ||
12:45 | Lunch | |
14:30 | E6 | molecular dynamics for the vibrational modes of a molecule |
9:00-9:45 | T15 | D. Szotek: | |
Self-Interaction Corrected Approach to Localized States in Solids | |||
I. Formalism | |||
9:45-10:30 | T16 | W. Temmerman: | |
Self-Interaction Corrected Approach to Localized States in Solids | |||
II. Applications | |||
10:30 | Coffee Break | ||
11:00-11:30 | T17 | Abdallah Qteish
Self-interaction corrected pseudopotential for solid-state applications |
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11:30-12:30 | T18 | A. Schindlmayr: | |
Ab initio Quasiparticle band structures from GW calculations | Lecture Notes (postscript, 1MB) | ||
12:30 | Lunch | ||
13:30-14:30 | T19 | O. Pankratov: | |
Time-Dependent Density Functional Theory | |||
14:30-15:30 | D8 | A. Chakrabarty and L. G. Wang | |
Structural Phase Transitions | |||
15:30 | E7 | calculation of a structural phase transition |
Wednesday, 18th of August: special topics in DFT
9:00-10:00 | T20 | J. Kohanoff: |
Introducting the quantum character of light nuclei in electronic structure calculations | ||
10:00-10:45 | T21 | S. Erwin: |
The constrained-moment method: Theory and applications | ||
10:45-11:45 | T22 | A. dal Corso: |
Macroscopic polarization as a Berry phase of the electronic wavefunctions: theory and applications | ||
12:00 | Lunch | |
13:00 | End of the Workshop |