Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory

doi:10.3389/fchem.2020.590047

IMECH-IR > 非线性力学国家重点实验室

	Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
	Cao PY(曹沛宇); Fang J ; Gao XY ; Tian FY ; Song HF
发表期刊	FRONTIERS IN CHEMISTRY
	2020-12-04
卷号	8 页码:590047
ISSN	2296-2646
摘要	We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals (V, Nb, and Mo). It is shown that the calculated lattice parameters, bulk moduli, and elastic constants agree with those obtained from the VASP, WIEN2k, EMTO, and Elk codes. Second, we test the locally self-consistent multiple scattering (LSMS) mode, which achieves reduced scaling by neglecting the multiple scattering processes beyond a cut-off radius. In the case of Nb, the accuracy of 0.5 mRy/atom can be achieved with a cut-off radius of 20 Bohr, even when small deformations are imposed on the lattice. Despite that the calculation of valence states based on MST exhibits linear scaling, the whole computational procedure has an overall scaling of about O(N-1.6), due to the fact that the updating of Coulomb potential scales almost as O(N-2). Nevertheless, it can be still expected that MuST would provide a reliable and accessible way to large-scale first-principles simulations of metals and alloys.
关键词	first principles Korringa-Kohn-Rostoker (KKR) multiple scattering theory (MST) full potential elastic constants
DOI	10.3389/fchem.2020.590047
收录类别	SCI
语种	英语
WOS记录号	WOS:000599626500001
关键词[WOS]	SPECTRAL QUADRATURE METHOD ; TOTAL-ENERGY CALCULATIONS ; PROJECTOR AUGMENTED-WAVE ; ELASTIC-CONSTANTS ; METALS ; NB ; APPROXIMATION ; TEMPERATURE ; TUNGSTEN ; MODEL
项目资助者	Science Challenge Project [TZ2018002] ; National Key Research and Development Program of China [2016YFB0201200] ; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51771015, 11701037]
论文分区	二类
力学所作者排名	1
RpAuthor	Gao, XY ; Song, HF ; Tian, FY
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/85788
专题	非线性力学国家重点实验室
作者单位	1.{Cao, Peiyu} Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing, Peoples R China 2.{Cao, Peiyu} Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China 3.{Fang, Jun、Gao, Xingyu、Song, Haifeng} Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing, Peoples R China 4.{Tian, Fuyang} Univ Sci & Technol Beijing, Inst Appl Phys, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Cao PY,Fang J,Gao XY,et al. Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory[J]. FRONTIERS IN CHEMISTRY,2020,8:590047.
APA	曹沛宇,Fang J,Gao XY,Tian FY,&Song HF.(2020).Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory.FRONTIERS IN CHEMISTRY,8,590047.
MLA	曹沛宇,et al."Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory".FRONTIERS IN CHEMISTRY 8(2020):590047.

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