Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

[Image: see text] The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations with Jastrow–Slater wave functions: fast and smooth convergence of ground-state properties and balanced...

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Detalles Bibliográficos
Autores principales: Dash, Monika, Moroni, Saverio, Filippi, Claudia, Scemama, Anthony
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8190955/
https://www.ncbi.nlm.nih.gov/pubmed/34029098
http://dx.doi.org/10.1021/acs.jctc.1c00212

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8190955/
https://www.ncbi.nlm.nih.gov/pubmed/34029098
http://dx.doi.org/10.1021/acs.jctc.1c00212

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