Link molecule method for quantum mechanical/molecular mechanical hybrid simulations

被引：6

作者：

Nakamura, Yoshimichi ^{[1
,2
]}

Takahashi, Norihiko ^{[1
]}

Okamoto, Masakuni ^{[3
]}

Uda, Tsuyoshi ^{[2
,4
]}

Ohno, Takahisa ^{[1
,2
]}

机构：

[1] Natl Inst Mat Sci, Computat Mat Sci Ctr, Tsukuba, Ibaraki 3050047, Japan

[2] Univ Tokyo, Inst Ind Sci, Tokyo 1538505, Japan

[3] Hitachi Ltd, Mech Engn Res Lab, Ibaraki 3120034, Japan

[4] AdvanceSoft Corp, Tokyo 1538904, Japan

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2007年 / 225卷 / 02期

关键词：

hybrid quantum mechanical/molecular mechanical simulation; silicon;

D O I：

10.1016/j.jcp.2007.03.001

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present a new coupling method for hybrid simulations in which the system is partitioned into covalently linked quantum mechanical (QM) and molecular mechanical (MM) regions. Our method, called the "link molecule method (LMM)," is substantially different from the link atom methods in that LMM is free from the delicate issue of how to remove the additional degrees of freedom with respect to the position of the virtual atoms linking the QM and the MM regions. The force acting on the atom at the regional boundary is obtained in a simple form based on the total energy conservation. The accuracy of LMM is demonstrated in detail using a system of silicon partitioned into the QM and the MM region at the (100) boundary plane. This condition has been difficult to simulate by conventional methods employing the link atoms because of the strong repulsion between the nearby link atoms. (c) 2007 Elsevier Inc. All rights reserved.

引用

页码：1985 / 1993

页数：9

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