Ab initio and DFT benchmarking of tungsten nanoclusters and tungsten hydrides - Université de Lille
Communication Dans Un Congrès Année : 2015

Ab initio and DFT benchmarking of tungsten nanoclusters and tungsten hydrides

Résumé

We present several benchmark calculations comparing wave-function based methods and density functional theory for model systems containing tungsten. They include W4 cluster as well as W2, WH and WH2 molecules
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Dates et versions

hal-02506957 , version 1 (12-03-2020)

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  • HAL Id : hal-02506957 , version 1

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Jan Škoviera, Michal Novotný, Ivan Černušák, Takuji Oda, Florent Louis. Ab initio and DFT benchmarking of tungsten nanoclusters and tungsten hydrides. Studentska vedecka Konferencia, PriF UK 2015, Apr 2015, Bratislava, Slovakia. ⟨hal-02506957⟩

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