投影机
多重网格法
网格
密度泛函理论
平面波
区域分解方法
波函数
泊松方程
数学分析
计算机科学
数学
物理
量子力学
几何学
偏微分方程
光学
有限元法
热力学
作者
Jens Jörgen Mortensen,Lars Henrik Hansen,Karsten Wedel Jacobsen
出处
期刊:Physical Review B
[American Physical Society]
日期:2005-01-21
卷期号:71 (3)
被引量:1667
标识
DOI:10.1103/physrevb.71.035109
摘要
A grid-based real-space implementation of the projector augmented wave (PAW) method of Bl\"ochl [Phys. Rev. B 50, 17953 (1994)] for density functional theory (DFT) calculations is presented. The use of uniform three-dimensional (3D) real-space grids for representing wave functions, densities, and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of 20 small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.
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