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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |