2014年7月

# Sparse representation for a potential energy surface

PHYSICAL REVIEW B
• Atsuto Seko
• ,
• Akira Takahashi
• ,
• Isao Tanaka

90
2

024101

DOI
10.1103/PhysRevB.90.024101

AMER PHYSICAL SOC

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.

Web of Science ® 被引用回数 : 54

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.90.024101
Web of Science