Linear-scaling electronic structure calculation program based on divide-and-conquer method

Hiromi Nakai; Masato Kobayashi

doi:10.1016/j.procs.2011.04.122

Linear-scaling electronic structure calculation program based on divide-and-conquer method

Hiromi Nakai, Masato Kobayashi

School of Advanced Science and Engineering

Research output: Contribution to journal › Conference article › peer-review

2 Citations (Scopus)

Abstract

In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.

Original language	English
Pages (from-to)	1145-1150
Number of pages	6
Journal	Procedia Computer Science
Volume	4
DOIs	https://doi.org/10.1016/j.procs.2011.04.122
Publication status	Published - 2011
Event	11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore Duration: 2011 Jun 1 → 2011 Jun 3

Keywords

Divide-and-conquer method
Electron correlation
Energy gradient
Open-shell system
Self-consistent field calculation

ASJC Scopus subject areas

Computer Science(all)

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title = "Linear-scaling electronic structure calculation program based on divide-and-conquer method",

abstract = "In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.",

keywords = "Divide-and-conquer method, Electron correlation, Energy gradient, Open-shell system, Self-consistent field calculation",

author = "Hiromi Nakai and Masato Kobayashi",

year = "2011",

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language = "English",

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journal = "Procedia Computer Science",

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AU - Nakai, Hiromi

AU - Kobayashi, Masato

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N2 - In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.

AB - In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.

KW - Divide-and-conquer method

KW - Electron correlation

KW - Energy gradient

KW - Open-shell system

KW - Self-consistent field calculation

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