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...

Descripción completa

Detalles Bibliográficos
Autores principales: Cuzzocrea, Alice, Scemama, Anthony, Briels, Wim J., Moroni, Saverio, Filippi, Claudia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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

Internet

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

Ejemplares similares