Current state of the art in TDDFT code

Petr Koval 1, 2, * Olivier Coulaud 1, 2 Dietrich Foerster 3
* Auteur correspondant
1 LaBRI - Laboratoire Bordelais de Recherche en Informatique
2 HiePACS - High-End Parallel Algorithms for Challenging Numerical Simulations
LaBRI - Laboratoire Bordelais de Recherche en Informatique, Inria Bordeaux - Sud-Ouest
3 CPMOH - Centre de physique moléculaire optique et hertzienne
Abstract : We present a TDDFT code developed in the framework of NOSSI project. The code is capable to compute absorption spectra in linear response regime. The method for calculating of the Kohn-Sham response function is outlined. Complexity of the method is discussed in detail. Testing of the shared memory parallelization and examples of spectra are given.
Keywords : The Kohn-Sham response function. Shared memory parallelization. Time-dependent density functional theory (TDDFT) in linear response regime. Absorption spectra. Iterative method for computing of the spectra. The Kohn-Sham response function. Shared memory parallelization. Time-dependent density functional theory (TDDFT) in linear response regime. Absorption spectra. Iterative method for computing of the spectra
Type de document :
Document associé à des manifestations scientifiques
NOSSI 2009 (annual meeting), Oct 2009, Biarritz, France. pp.40
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https://hal.inria.fr/inria-00437612
Contributeur : Petr Koval <>
Soumis le : mardi 1 décembre 2009 - 09:30:47
Dernière modification le : lundi 22 janvier 2018 - 11:02:02
Document(s) archivé(s) le : mardi 16 octobre 2012 - 15:06:55

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Petr Koval, Olivier Coulaud, Dietrich Foerster. Current state of the art in TDDFT code. NOSSI 2009 (annual meeting), Oct 2009, Biarritz, France. pp.40. 〈inria-00437612〉

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