Recent Development of Large-Scale Molecular Theory

被引：0

作者：

Nakajima, Takahito ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan

来源：

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2: ADVANCES IN COMPUTATIONAL SCIENCE | 2009年 / 1148卷

关键词：

Large-scale molecular theory; Linear-scaling approach;

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We have proposed several large-scale molecular theories including both region division and fast numerical approaches so far. In this presentation, I will present the recent development of our large-scale molecular theory.

引用

页码：674 / 676

页数：3

共 4 条

[1] Adaptive density partitioning technique in the auxiliary plane wave method [J].

Kurashige, Y ;

Nakajima, T ;

Hirao, K .

CHEMICAL PHYSICS LETTERS, 2006, 417 (1-3) :241-245

[2] Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals [J].

Kurashige, Yuki ;

Nakajima, Takahito ;

Hirao, Kimihiko .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (14)

[3] A dual-level approach to density-functional theory [J].

Nakajima, Takahito ;

Hirao, Kimihiko .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (18)

[4] An approximate second-order Moller-Plesset perturbation approach for large molecular calculations [J].

Nakajima, Takahito ;

Hirao, Kimihiko .

CHEMICAL PHYSICS LETTERS, 2006, 427 (1-3) :225-229

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