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

被引：5

作者：

Nakai, Hiromi ^{[1
]}

Kobayashi, Masato ^{[1
]}

机构：

[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Tokyo 1694055, Japan

来源：

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS) | 2011年 / 4卷

关键词：

divide-and-conquer method; self-consistent field calculation; open-shell system; electron correlation; energy gradient; DENSITY; IMPLEMENTATION; SYSTEMS;

D O I：

10.1016/j.procs.2011.04.122

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

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.

引用

页码：1145 / 1150

页数：6

共 27 条

[1] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems? [J].