Current state of the art in TDDFT code

Petr Koval; Olivier Coulaud; Dietrich Foerster

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Current state of the art in TDDFT code

Petr Koval ^{1, 2, *} Olivier Coulaud ^{1, 2} Dietrich Foerster ³

* Corresponding author

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.

Document type :

Documents associated with scientific events

Domain :

Physics [physics] / Condensed Matter [cond-mat] / Other [cond-mat.other]

Computer Science [cs] / Computational Complexity [cs.CC]

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https://hal.inria.fr/inria-00437612
Contributor : Petr Koval Connect in order to contact the contributor
Submitted on : Tuesday, December 1, 2009 - 9:30:47 AM
Last modification on : Saturday, June 25, 2022 - 10:31:56 AM
Long-term archiving on: : Tuesday, October 16, 2012 - 3:06:55 PM

Current state of the art in TDDFT code

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