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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...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
|
| Acesso em linha: | 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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