Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

[Image: see text] In this article, we demonstrate that a first-order spin penalty scheme can be efficiently applied to the Slater determinant based Full-CI Quantum Monte Carlo (FCIQMC) algorithm, as a practical route toward spin purification. Two crucial applications are presented to demonstrate the...

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Detalles Bibliográficos
Autores principales: Weser, Oskar, Liebermann, Niklas, Kats, Daniel, Alavi, Ali, Li Manni, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8978180/
https://www.ncbi.nlm.nih.gov/pubmed/35298155
http://dx.doi.org/10.1021/acs.jpca.2c01338

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8978180/
https://www.ncbi.nlm.nih.gov/pubmed/35298155
http://dx.doi.org/10.1021/acs.jpca.2c01338

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