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Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory
In the linear‐scaling divide‐and‐conquer (DC) electronic structure method, each subsystem is calculated together with the neighboring buffer region, the size of which affects the energy error introduced by the fragmentation in the DC method. The DC self‐consistent field calculation utilizes a scheme...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986104/ https://www.ncbi.nlm.nih.gov/pubmed/33534916 http://dx.doi.org/10.1002/jcc.26486 |