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pro vyhledávání: '"Binnie, Simon S."'
Autor:
Tsatsoulis, Theodoros, Hummel, Felix, Usvyat, Denis, Schütz, Martin, Booth, George H., Binnie, Simon S., Gillan, Michael J., Alfè, Dario, Michaelides, Angelos, Grüneis, Andreas
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 che
Externí odkaz:
http://arxiv.org/abs/1702.06368
Autor:
Andreas Grüneis, Martin Schütz, Felix Hummel, George H. Booth, Dario Alfè, Theodoros Tsatsoulis, Simon S. Binnie, Angelos Michaelides, Michael J. Gillan, Denis Usvyat
Publikováno v:
Tsatsoulis, T, Hummel, F, Usvyat, D, Schütz, M, Booth, G H, Binnie, S S, Gillan, M J, Alfè, D, Michaelides, A & Grüneis, A 2017, ' A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface ', Journal of Chemical Physics, vol. 146, no. 20, 204108 . https://doi.org/10.1063/1.4984048
The Journal of Chemical Physics
The Journal of Chemical Physics
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 che
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09aaac023c6dae257add33c0787fade0
https://kclpure.kcl.ac.uk/ws/files/73345366/A_Comparison_Between_Quantum_TSATSOULIS_Accepted_11May2017_GOLD_VoR_CCBY.pdf
https://kclpure.kcl.ac.uk/ws/files/73345366/A_Comparison_Between_Quantum_TSATSOULIS_Accepted_11May2017_GOLD_VoR_CCBY.pdf