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Auto_DC-MP2.pdf (809.12 kB)

Energy-Based Automatic Determination of Buffer Region in the Divide-Andconquer Second-Order Møller-Plesset Perturbation Theory

preprint
submitted on 08.10.2020 and posted on 08.10.2020 by Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
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 to automatically determine the appropriate buffer region that is as compact as possible for reducing the computational time while maintaining acceptable accuracy (J. Comput. Chem. 2018, 39, 909). To extend the automatic determination scheme of the buffer region to the DC second-order Møller-Plesset perturbation (MP2) calculation, a scheme for estimating the subsystem MP2 correlation energy contribution from each atom in the buffer region is proposed. The estimation is based on the atomic orbital Laplace MP2 formalism. Based on this, an automatic buffer determination scheme for the DC-MP2 calculation is constructed and its performance for several types of systems is assessed.

History

Email Address of Submitting Author

k-masato@sci.hokudai.ac.jp

Institution

Hokkaido University

Country

Japan

ORCID For Submitting Author

0000-0002-4001-3581

Declaration of Conflict of Interest

No conflict of interest

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