Wednesday (November 6)
|
Introduction
|
| 14:00 | Welcome |
| 14:05 | D. C. Allan |
| | A personal history of the Abinit project (20'+5') |
Session I : Software development
|
| 14:30 | X. Gonze |
| | Software engineering concepts in Abinit (40'+10') |
| 15:20 | Coffee Break |
| 15:50 | M. Mikami |
| | Self-documentation of the Abinit source (20'+5') |
| 16:15 | A. Roy |
| | Parallelization in Abinit (20'+5') |
| 16:40 | F. Dortu |
| | Jmol, an open source molecular viewer... and much more ! (12'+3') |
| 16:55 | T. Deutsch |
| | Efficient ab-initio geometry optimization guided by force field (15'+5') |
| 17:15 | The Abinit logo |
| 17:25 | Discussion : coding rules |
| 18:15 | Poster session |
| | Beer and Cheese |
| | Gathering of notes |
Thursday (November 7)
|
Session II : Electric field
|
| 08:45 | I. Souza |
| | Implementation of a first-principles approach to insulators in finite electric fields (30'+10') |
| 09:25 | M. Veithen |
| | The position operator in extended systems : application to electron localization and non linear optics (30'+10') |
| 10:05 | Coffee Break |
| 10:35 | V. Recoules |
| | Electrical conductivity of hot expanded aluminum using Kubo-Greenwood formula (20'+5') |
Session III : Pseudopotentials and PAW
|
| 11:00 | M. Fuchs |
| | Constructing pseudopotentials for Abinit : on the use of the fhi98PP package (20'+5') |
| 11:25 | F. Jollet |
| | Implementation of the PAW method in the Abinit code (40'+10') |
| 12:15 | Lunch |
Session IV : Excited states
|
| 14:00 | V. Olevano and G.-M. Rignanese |
| | Calculating GW corrections with Abinit (40'+10') |
| 14:50 | J. Y. Raty |
| | Time-Dependent LDA and Langevin molecular dynamics in Abinit (30'+10') |
| 15:30 | Coffee Break |
| 16:00 | M. Fuchs |
| | Density-functionals from linear response theory : implementation in Abinit and results for H_2 and Be_2 (20'+5') |
Session V : Comparison of codes
|
| 16:25 | S. C. Erwin |
| | From total energies to Curie temperatures (30'+10') |
| 17:05 | Javier Junquera |
| | The Siesta program for electronic sructure simulations (20'+5') |
| 17:30 | Discussion : comparison of codes & wish list |
| 19:30 | Dinner at "Le Brasse-Temps" |
Friday (November 8)
|
Session VI : Specific developments
|
| 08:45 | R. Caracas |
| | Cristallography and lattice Wannier fonctions in Abinit (20'+5') |
| 09:10 | M. Torrent |
| | Spin-orbit coupling implementation in Abinit (30'+10') |
| 09:50 | Coffee Break |
| 10:20 | P. Casek |
| | Topological analysis of the electron density through the Bader theory (20'+5') |
| 10:45 | G. Zerah |
| | Non-colinear magnetism, parallel in time simulations and orbital free methods (30'+10') |
| 11:25 | M. Verstraete |
| | A finite-T smearing scheme : how Abinit treats electronic temperatures and smearings (20'+5') |
| 11:50 | J. Junquera |
| | Macroscopic averages in Abinit (20'+5') |
| 12:15 | Closing remarks |
| 12:20 | Lunch |
Session VII : Discussions
|
| 14:00 | More discussions on wish list |
| 14:45 | Debriefing of the workshop |
| | Planning of the next workshop |
| 15:10 | Strategic discussions |
| 15:30 | Coffee Break |
| 16:00 | Available for more discussions... |