A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to ver...

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Bibliografiska uppgifter
I publikationen:J Chem Phys
Huvudupphovsmän: Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
Materialtyp: Artigo
Språk:Inglês
Publicerad: AIP Publishing LLC 2017
Ämnen:
ARTICLES
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5446292/
https://ncbi.nlm.nih.gov/pubmed/28571392
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4984048
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