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Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

[Image: see text] We investigate the performance of a class of compact and systematically improvable Jastrow–Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a perturbatively selected configuration interacti...

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Vydáno v:J Chem Theory Comput
Hlavní autoři: Dash, Monika, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2018
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6096455/
https://ncbi.nlm.nih.gov/pubmed/29953810
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00393
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