The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields

doi:10.1016/j.matlet.2020.128262

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2020专题

	The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields
	Chu, Xiaolong ; Zhang, Yiming ; Liu, Zhen ; Huang, Qing ; Lu, Xiaogang ; Chai, Zhifang ; Du, Shiyu
刊名	MATERIALS LETTERS
	2020
卷号	276
关键词	POTENTIALS
DOI	10.1016/j.matlet.2020.128262
英文摘要	NN-based force fields development has shown its merit of low cost, accuracy and versatility; where the choice of descriptors plays a central role. In this contribution, descriptors representing atomic environ-ments with/without nuclear charges are employed respectively to construct force fields for three elemen-tal materials Fe, Cr and Al. The descriptions of the force fields can be unified when the nuclear charges are included as one descriptor. This strategy greatly enhance the efficiency of force fields building for differ-ent elemental materials, which is treated as feasible and can be extendable to other types of elemental and multi-elemental materials. (C) 2020 Elsevier B.V. All rights reserved.
学科主题	Materials Science ; Physics
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20465]
专题	2020专题
作者单位	1.Zhang, YM 2.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, 1219 Zhongguan West Rd, Ningbo 31520, Zhejiang, Peoples R China.
推荐引用方式 GB/T 7714	Chu, Xiaolong,Zhang, Yiming,Liu, Zhen,et al. The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields[J]. MATERIALS LETTERS,2020,276.
APA	Chu, Xiaolong.,Zhang, Yiming.,Liu, Zhen.,Huang, Qing.,Lu, Xiaogang.,...&Du, Shiyu.(2020).The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields.MATERIALS LETTERS,276.
MLA	Chu, Xiaolong,et al."The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields".MATERIALS LETTERS 276(2020).