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Ewald mesh method for quantum mechanical calculations
The Fourier transform Coulomb (FTC) method has been shown to be effective for the fast and accurate calculation of long-range Coulomb interactions between diffuse (low-energy cutoff) densities in quantum mechanical (QM) systems. In this work, we split the potential of a compact (high-energy cutoff)...
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| 主要な著者: | , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American Institute of Physics
2012
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3321048/ https://ncbi.nlm.nih.gov/pubmed/22443753 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3694829 |
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