WORKSHOP ABINIT 2004

Program


MONDAY, 10 May

	10:00	Registration and coffee

	SESSION I : INTRODUCTIVE SESSION
	(Chair : D.C. Allan)

	10:30	Gilles ZERAH
		Welcome

	10:40	Xavier GONZE (15'+5')
		ABINIT : 3.5 years of GNU GPL Licence

	11:00	Fabien BRUNEVAL (25'+10')
		Electronic Excitations of Cu2O within GW Approximation

	11:35	Nicola SPALDIN (30'+10')
		Organization of software for the computational design of new materials

	12:15	Lunch



	SESSION II : NEW FEATURES: GROUND STATE
	(Chair : D.R. Hamann)

	14:00	Marc TORRENT (30'+10')
		PAW Atomic Data Generation for ABINIT

	14:40	François JOLLET (30'+10')
		Implementation of the PAW formalism in ABINIT : present features and perspectives

	15:20	Coffee Break


	15:50	Matthieu VERSTRAETE (15'+5')
		DOS and partial DOS in ABINIT: angular momentum projection and the tetrahedron method

	16:10	Gilles ZERAH (30'+10')
		Experimentation with parareal molecular dynamics and Thomas-Fermi as a predictor

	16:50	Christophe AUDOUZE (20+10')
		Parallel research of numerous eigenvalues in ABINIT


TUESDAY, 11 May

	SESSION III : SOFTWARE ENGINEERING
	(Chair : F. Jollet)

	9:00	Xavier GONZE (40'+10')
		XML in ABINIT

	9:50	Peter MURRAY-RUST (30'+10')
		CMLComp : an XML.CML infrastructure for computational chemistry

	10:30	Coffee Break


	11:00	Yann POUILLON (15'+5')
		Debian and RPM packages for ABINIT?

	11:20	Jean-Michel BEUKEN (10'+20')
		The ABINIT Web Site and Mailing Lists

	11:50	Lunch



	SESSION IV : NEW FEATURES: LINEAR AND NON-LINEAR RESPONSE
	(Chair : G.-M. Rignanese)

	14:00	Marek VEITHEN (30'+10')
		First-principles study of periodic solids in a finite electric field

	14:40	Donald R. HAMANN (40'+10')
		Implementation of the Strain Perturbation in ABINIT

	15:30	Coffee Break


	16:00	Matthieu VERSTRAETE (25'+10')
		The electron-phonon interaction in ABINIT

	16:35	Marek VEITHEN (30'+10')
		Computation of non-linear optical properties from density functional perturbation theory

	17:15	Douglas C. Allan (Chair)
		with Thierry Deutsch (BIGDFT project), Philippe Ghosez (FAME project), Yann Pouillon and Florent Tournus (EXCITING network), and Lucia Reining (NANOQUANTA project)
		Research contracts and possible financements


WEDNESDAY, 12 May

	SESSION V : APPLICATIONS
	(Chair : N. Spaldin)

	9:00	Masayoshi MIKAMI (25'+10')
		ABINIT applications / Rare-earth Sesquioxides/oxysulfides and a photochromic Molecular Crystal

	9:35	Grégory GENESTE (25'+10')
		Elementary growth mechanisms in magnesium oxide (001) HOMOEPITAXY : from the isolated adssorbates to the complete monolayer

	10:10	Coffee Break


	10:40	Michel CÔTÉ (25'+10')
		Design of novel conjugated polymers based on fluorene, carbazole and borafluorene

	11:15	Artem R. OGANOV (25'+10')
		Ab initio phase diagrams of minerals

	11:50	Lunch



	SESSION VI : SOFTWARE ENGINEERING AND CONCLUSION
	(Chair : G. Zerah)

	14:00	Jean-Paul MINET (30'+10')
		NetCDF, one answer to data portability nightmare

	14:40	Muriel DELAVEAU (30'+10')
		NetCDF implementation in molecular dynamic

	15:20	Strategic discussions and Debriefing of the workshop
		Planning of the next workshop

	16:00	Departure Coffee break