Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory.
Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory.
复制标题
基于多个散射理论的全势DFT方法的准确性和可扩展性测试。
DOI：
10.3389/fchem.2020.590047
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发表时间：
2020
影响因子：
5.5
通讯作者：
Song H
中科院分区：
文献类型：
--
作者：
Cao P;Fang J;Gao X;Tian F;Song H
我们研究了一种基于多重散射理论（MST）代码 MuST 的缩减尺度全势 DFT 方法，该方法最近在线发布（https://github.com/mstsuite/MuST）。首先，我们通过计算典型体心立方 (BCC) 金属（V、Nb 和 Mo）的结构特性来测试准确性。结果表明，计算出的晶格参数、体积模量和弹性常数与 VASP、WIEN2k、EMTO 和 Elk 代码获得的结果一致。其次，我们测试了局部自洽多重散射（LSMS）模式，该模式通过忽略超出截止半径的多重散射过程来实现缩小缩放。就 Nb 而言，即使在晶格上施加微小变形，截止半径为 20 Bohr 时也能达到 0.5 mRy/atom 的精度。尽管基于MST的价态计算呈现线性标度，但由于库仑势的更新标度几乎为 ，因此整个计算过程的总体标度约为 。尽管如此，仍然可以预期 MuST 将为金属和合金的大规模第一原理模拟提供可靠且易于使用的方法。
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 , due to the fact that the updating of Coulomb potential scales almost as . 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.
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影响因子：
8.6
作者：
Abrikosov, IA;Niklasson, AMN;Skriver, HL
通讯作者：
Skriver, HL
影响因子：
3.7
作者：
Asato, M;Settels, A;Dederichs, PH
通讯作者：
Dederichs, PH
影响因子：
3.7
作者：
ASHKENAZI, J;DACOROGNA, M;STEINEMANN, S
通讯作者：
STEINEMANN, S
影响因子：
6.3
作者：
Chen, Mohan;Xia, Junchao;Carter, Emily A.
通讯作者：
Carter, Emily A.
影响因子：
3.7
作者：
Kooi, B. J.
通讯作者：
Kooi, B. J.