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

01 February 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

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 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.

Keywords

linear-scaling quantum calculation
electron correlation
Fragmentation
divide-and-conquer method
Laplace transformed MP2

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