Sparse representation for a potential energy surface

被引：84

作者：

Seko, Atsuto ^{[1
,2
]}

Takahashi, Akira ^{[1
]}

Tanaka, Isao ^{[1
,2
,3
]}

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Kyoto 6068501, Japan

[2] Kyoto Univ, Ctr Elements Strategy Initiat Struct Mat ESISM, Kyoto 6068501, Japan

[3] Japan Fine Ceram Ctr, Nanostruct Res Lab, Nagoya, Aichi 4568587, Japan

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 02期

基金：

日本学术振兴会;

关键词：

AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS;

D O I：

10.1103/PhysRevB.90.024101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a simple scheme to estimate the potential energy surface (PES) for which the accuracy can be easily controlled and improved. It is based on model selection within the framework of linear regression using the least absolute shrinkage and selection operator (LASSO) technique. Basis functions are selected from a systematic large set of candidate functions. The sparsity of the PES significantly reduces the computational cost of evaluating the energy and force in molecular dynamics simulations without losing accuracy. The usefulness of the scheme for describing the elemental metals Na and Mg is clearly demonstrated.

引用

页数：4

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