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Automatic Determination of Buffer Region in Divide-anc-Conquer Quantum Chemical Calculations

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Title: Automatic Determination of Buffer Region in Divide-anc-Conquer Quantum Chemical Calculations
Authors: Kobayashi, Masato Browse this author
Fujimori, Toshikazu Browse this author
Taketsugu, Tetsuya Browse this author
Keywords: Large-scale quantum chemical method
self-consistent field calculation
second-order Moller-Plesset perturbation (MP2) calculation
accuracy control
Issue Date: 7-Dec-2021
Publisher: Society of Computer Chemistry Japan
Journal Title: Journal of computer chemistry, Japan
Volume: 20
Issue: 2
Start Page: 48
End Page: 59
Publisher DOI: 10.2477/jccj.2021-0025
Abstract: A scheme to automatically determine the buffer region in the divide-and-conquer (DC) large-scale quantum chemical method is introduced. The butler region directly relates to the error introduced by the DC method. In the iterative DC Hartree-Fock procedure, the automatic scheme adopts two-layered buffer region and gradually enlarges the buffer region by evaluating the energy contribution from the outer buffer region and determining whether the buffer region should be enlarged or not based on the energy-based threshold. On the other hand, in the non-iterative DC second-order Moller-Plesset perturbation calculation, the energy contribution is approximately estimated for the atoms in the buffer region and only those atoms that contribute more than an energy-based threshold are left in the buffer region. We demonstrated that both methods achieve almost constant accuracy in the energy using only one energy-based threshold as a parameter.
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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