Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
文献类型：期刊论文
| 作者 | Cao PY(曹沛宇); Fang J; Gao XY; Tian FY; Song HF |
| 刊名 | FRONTIERS IN CHEMISTRY
 |
| 出版日期 | 2020-12-04 |
| 卷号 | 8页码:590047 |
| ISSN号 | 2296-2646 |
| 关键词 | first principles Korringa-Kohn-Rostoker (KKR) multiple scattering theory (MST) full potential elastic constants |
| DOI | 10.3389/fchem.2020.590047 |
| 英文摘要 | 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. |
| 分类号 | 二类 |
| WOS关键词 | SPECTRAL QUADRATURE METHOD ; TOTAL-ENERGY CALCULATIONS ; PROJECTOR AUGMENTED-WAVE ; ELASTIC-CONSTANTS ; METALS ; NB ; APPROXIMATION ; TEMPERATURE ; TUNGSTEN ; MODEL |
| 语种 | 英语 |
| WOS记录号 | WOS:000599626500001 |
| 资助机构 | 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] |
| 其他责任者 | Gao, XY ; Song, HF ; Tian, FY |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/85788]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.{Tian, Fuyang} Univ Sci & Technol Beijing, Inst Appl Phys, Beijing, Peoples R China 2.{Fang, Jun、Gao, Xingyu、Song, Haifeng} Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing, Peoples R China 3.{Cao, Peiyu} Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China 4.{Cao, Peiyu} Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, 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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来源：力学研究所
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