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Re: [abinit-forum] temperature dependent density functional theory

From: Pascal Boulet <pascal.boulet@univ-provence.fr>
To: hongyi.zhao@gmail.com, forum@abinit.org
Subject: Re: [abinit-forum] temperature dependent density functional theory
Date: Mon, 08 Jun 2009 08:51:20 +0200

Hello,

another way to have temperature effects is to perform first-principle molecular dynamics (ionmov=6-13). But it depends on what you are interested in.

Pascal

--
Dr. Pascal Boulet, Computational Chemist
University Aix-Marseille I
Laboratoire Chimie Provence, UMR6264
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Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet@univ-provence.fr
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http://allos.up.univ-mrs.fr/boulet

[abinit-forum] temperature dependent density functional theory, hongyi . zhao, 06/05/2009
- Re: [abinit-forum] temperature dependent density functional theory, Anglade Pierre-Matthieu, 06/08/2009
- <Possible follow-up(s)>
- Re: [abinit-forum] temperature dependent density functional theory, Pascal Boulet, 06/08/2009