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Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
[Image: see text] We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate modifications of the phaseless approximation that ca...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413869/ https://www.ncbi.nlm.nih.gov/pubmed/37470356 http://dx.doi.org/10.1021/acs.jctc.3c00322 |