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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:J Chem Phys
Egile Nagusiak: Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: AIP Publishing LLC 2017
Gaiak:
ARTICLES
Sarrera elektronikoa: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
Etiketak: Etiketa erantsi
Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!

Antzeko izenburuak