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...

Celý popis

Uloženo v:
Podrobná bibliografie
Vydáno v:J Chem Phys
Hlavní autoři: Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
Médium: Artigo
Jazyk:Inglês
Vydáno: AIP Publishing LLC 2017
Témata:
ARTICLES
On-line přístup: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
Tagy: Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!

Podobné jednotky