2014年7月
Sparse representation for a potential energy surface
PHYSICAL REVIEW B
- ,
- ,
- 巻
- 90
- 号
- 2
- 開始ページ
- 024101
- 終了ページ
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1103/PhysRevB.90.024101
- 出版者・発行元
- 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
Web of Science ® の 関連論文(Related Records®)ビュー
- リンク情報
- ID情報
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- DOI : 10.1103/PhysRevB.90.024101
- ISSN : 1098-0121
- eISSN : 1550-235X
- Web of Science ID : WOS:000339167600001