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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2021
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8190955/ https://ncbi.nlm.nih.gov/pubmed/34029098 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.1c00212 |
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