Parameter optimization in molecular dynamics simulations using a genetic algorithm

被引：19

作者：

Angibaud, L. ^{[1
]}

Briquet, L. ^{[1
]}

Philipp, P. ^{[1
]}

Wirtz, T. ^{[1
]}

Kieffer, J. ^{[2
]}

机构：

[1] Ctr Rech Publ Gabriel Lippmann, Dept Sci & Anal Mat SAM, L-4422 Belvaux, Luxembourg

[2] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2011年 / 269卷 / 14期

基金：

美国国家科学基金会;

关键词：

Molecular dynamics; Genetic algorithm; Force field; Parametrization; Silicon; TRANSFORMATION; DENSITY; SILICA;

D O I：

10.1016/j.nimb.2010.11.024

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

In this work, we introduce a genetic algorithm for the parameterization of the reactive force field developed by Kieffer [12-16]. This potential includes directional covalent bonds and dispersion terms. Important features of this force field for simulating systems that undergo significant structural reorganization are (i) the ability to account for the redistribution of electron density upon ionization, formation, or breaking of bonds, through a charge transfer term, and (ii) the fact that the angular constraints dynamically adjust when a change in the coordination number of an atom occurs. In this paper, we present the implementation of the genetic algorithm into the existing code as well as the algorithm efficiency and preliminary results on Si-Si force field optimization. The parameters obtained by this method will be compared to existing parameter sets obtained by a trial-and-error process. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1559 / 1563

页数：5

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