Efficient, direct self-consistent-field method in density-functional theory.
Efficient, direct self-consistent-field method in density-functional theory.
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密度泛函理论中高效、直接的自洽场方法。
DOI：
10.1103/physreva.53.1903
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Kurita
中科院分区：
文献类型：
--
作者：
Kobayashi;Tago;Kurita
基于原子-轨道方法的密度-泛函线性组合，提出了一种直接自洽场（SCF）分子-轨道（MO）方法，可以有效地获得大分子的总能量。在这种方法中，我们引入了Schwartz不等式，有效地减少了计算矩阵元素和电子密度时必须考虑的原子轨道对的数目。c60的MO计算证实，获得矩阵元素和电子密度的总计算步数是普通SCF-MO方法的1/6，总能量保持8位数的精度。©1996美国物理学会。
We have developed a direct self-consistent-field (SCF) molecular-orbital (MO) method based on the density-functional linear combinations of atomic-orbital methods, which is efficient for obtaining total energies of large molecules. In this method, we introduce the Schwartz inequality and efficiently reduce the number of atomic-orbital pairs, which must be considered for calculating the matrix elements and electron density. The MO calculations for C 60 confirm that the total number of calculation steps for obtaining the matrix elements and electron density becomes 1/6 of that for an ordinary SCF-MO method, keeping an eight-digit accuracy in total energy.© 1996 The American Physical Society.