Multiresolution quantum chemistry: Basic theory and initial applications
Multiresolution quantum chemistry: Basic theory and initial applications
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DOI：
10.1063/1.1791051
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发表时间：
2004-12-15
影响因子：
4.4
通讯作者：
Beylkin, G
中科院分区：
文献类型：
--
作者：
Harrison, RJ;Fann, GI;Beylkin, G
描述了一般多原子分子全电子局域密度近似Kohn-Sham方程的多分辨求解器。所得到的解以用户指定的精度获得，并且应用所有运算符的计算成本与参数的数量成线性关系。算符的分离形式(这里是泊松方程和束束态亥姆霍兹方程的格林函数)的构造和使用使三维和更高维度的实际计算成为可能。最初的应用包括从碱土原子到锶、水和苯分子。(C)2004年美国物理研究所。
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equations for general polyatomic molecules. The resulting solutions are obtained to a user-specified precision and the computational cost of applying all operators scales linearly with the number of parameters. The construction and use of separated forms for operators (here, the Green's functions for the Poisson and bound-state Helmholtz equations) enable practical computation in three and higher dimensions. Initial applications include the alkali-earth atoms down to strontium and the water and benzene molecules. (C) 2004 American Institute of Physics.