Energy-based automatic determination of buffer region in the divide-and-conquer second-order Moller-Plesset perturbation theory.

ABSTRACT: 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 orbita

SUBMITTER: Fujimori T 

PROVIDER: S-EPMC7986104 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature