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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
Source PublicationFRONTIERS IN CHEMISTRY
2020-12-04
Volume8Pages:590047
ISSN2296-2646
AbstractWe 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.
Keywordfirst principles Korringa-Kohn-Rostoker (KKR) multiple scattering theory (MST) full potential elastic constants
DOI10.3389/fchem.2020.590047
Indexed BySCI
Language英语
WOS IDWOS:000599626500001
WOS KeywordSPECTRAL QUADRATURE METHOD ; TOTAL-ENERGY CALCULATIONS ; PROJECTOR AUGMENTED-WAVE ; ELASTIC-CONSTANTS ; METALS ; NB ; APPROXIMATION ; TEMPERATURE ; TUNGSTEN ; MODEL
Funding OrganizationScience 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]
Classification二类
Ranking1
ContributorGao, XY ; Song, HF ; Tian, FY
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/85788
Collection非线性力学国家重点实验室
Affiliation1.{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
Recommended Citation
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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