Automated error control in divide-and-conquer self-consistent field calculations

Masato Kobayashi; Toshikazu Fujimori; Tetsuya Taketsugu

doi:10.1002/jcc.25174

Automated error control in divide-and-conquer self-consistent field calculations

J Comput Chem. 2018 Jun 5;39(15):909-916. doi: 10.1002/jcc.25174. Epub 2018 Feb 5.

Authors

Masato Kobayashi^{1

2

3}, Toshikazu Fujimori⁴, Tetsuya Taketsugu^{1

2}

Affiliations

¹ Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, 060-0810, Japan.
² ESICB, Kyoto University, Kyoto, 615-8520, Japan.
³ PRESTO, Japan Science and Technology Agency, Kawaguchi, 332-0012, Japan.
⁴ Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, 060-0810, Japan.

PMID: 29399822
DOI: 10.1002/jcc.25174

Abstract

In linear-scaling divide-and-conquer (DC) electronic structure calculations, a buffer region is used to control the error introduced by the DC approximation. In this study, an energy-based error estimation scheme is proposed for the DC self-consistent field method with a two-layer buffer region scheme. Based on this scheme, a procedure to automatically determine the appropriate buffer region in the DC method is proposed. It was confirmed that the present method works satisfactorily in calculations of water clusters and proteins, although its performance was insufficient for the calculation of a delocalized graphene system. © 2018 Wiley Periodicals, Inc.

Keywords: energy-based error estimation; linear-scaling calculation; parallel computation; two-layer buffer region.

Publication types

Research Support, Non-U.S. Gov't