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... |