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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7365558/ https://www.ncbi.nlm.nih.gov/pubmed/32419451 http://dx.doi.org/10.1021/acs.jctc.0c00147 |