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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...
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| Vydáno v: | J Comput Chem |
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| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
John Wiley & Sons, Inc.
2021
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7986104/ https://ncbi.nlm.nih.gov/pubmed/33534916 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26486 |
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