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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Detalles Bibliográficos
Autores principales: Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AIP Publishing LLC 2017
Materias:
ARTICLES
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5446292/
https://www.ncbi.nlm.nih.gov/pubmed/28571392
http://dx.doi.org/10.1063/1.4984048

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