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Workshop Program
version 07/30/99
The program of the workshop 'Total Energy and Force Methods and ab initio Molecular Dynamics' consists of talks (marked by T), demonstrations of how to use the computer program for particular purposes (marked by D), and of hands-on sessions, where practical exercises may be performed by the participants (marked by E). The latter will take place in the Personal Computer Lab of ICTP.

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
Wednesday, 11th of August: Methodic Aspects
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
Tuesday, 17th of August: beyond the Kohn-Sham picture
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

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

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Peter Kratzer