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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2411.01526 |
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| _version_ | 1866913570591080448 |
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| author | Zhang, Yong Lei, Rongding Suo, Bingbing Liu, Wenjian |
| author_facet | Zhang, Yong Lei, Rongding Suo, Bingbing Liu, Wenjian |
| contents | A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those portions of the Fock matrix that can readily be evaluated analytically, so as to minimize numerical noises arising from the semi-numerical and numerical integrations. As a result, the combination of aMECP with a medium grid and aCOSx with a coarse grid is already sufficient to achieve an accuracy of less than 1μEh/atom in total energies. The acceleration of aMECP+aCOSx over the analytic Fock build is already seen in calculations of small molecular systems and is more enhanced in calculations of large molecules with extended basis sets. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_01526 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Accelerating Fock build via hybrid analytical-numerical integration Zhang, Yong Lei, Rongding Suo, Bingbing Liu, Wenjian Chemical Physics A very robust and efficient hybrid analytic-numerical Fock build, aMECP+aCOSx, has been developed for accelerating HF/DFT calculations. The essential idea is to extract those portions of the Fock matrix that can readily be evaluated analytically, so as to minimize numerical noises arising from the semi-numerical and numerical integrations. As a result, the combination of aMECP with a medium grid and aCOSx with a coarse grid is already sufficient to achieve an accuracy of less than 1μEh/atom in total energies. The acceleration of aMECP+aCOSx over the analytic Fock build is already seen in calculations of small molecular systems and is more enhanced in calculations of large molecules with extended basis sets. |
| title | Accelerating Fock build via hybrid analytical-numerical integration |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2411.01526 |