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Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization
[Image: see text] We investigate the use of different variational principles in quantum Monte Carlo, namely, energy and variance minimization, prompted by the interest in the robust and accurate estimation of electronic excited states. For two prototypical, challenging molecules, we readily reach th...
Guardat en:
| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2020
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7365558/ https://ncbi.nlm.nih.gov/pubmed/32419451 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00147 |
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