REAL-SPACE ADAPTIVE-COORDINATE ELECTRONIC-STRUCTURE CALCULATIONS

被引:138
作者
GYGI, F
GALLI, G
机构
[1] Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA)
关键词
D O I
10.1103/PhysRevB.52.R2229
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive-coordinate method. The discretized Kohn-Sham equations are written in generalized curvilinear coordinates and solved self-consistently by means of an iterative approach. The Poisson equation is solved in real space using the multigrid algorithm. We implemented the method on a massively parallel computer, and applied it to the calculation of the equilibrium geometry and harmonic vibrational frequencies of the CO2, CO, N-2, and F-2 molecules, yielding excellent agreement with the results of accurate quantum-chemistry and local-density-functional calculations.
引用
收藏
页码:R2229 / R2232
页数:4
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