Three‐dimensional numerical integration for electronic structure calculations
Three‐dimensional numerical integration for electronic structure calculations
复制标题
电子结构计算的三维数值积分
DOI：
--
复制
发表时间：
1988
期刊：
影响因子：
--
通讯作者：
J. E. Baerends
中科院分区：
文献类型：
--
作者：
P. Boerrigter;G. T. Velde;J. E. Baerends
给出了描述分子性质的单电子算符的矩阵元素和描述分子性质的单电子算符的期望值等分子积分的两种三维数值格式。这些方案基于对空间的合理划分，以便在每个区域中使用乘积-高斯积分规则。与积分点数目的收敛是这样的：用适中的点数可以获得非常高的精度(8-10位)。讨论了利用点群对称性来减少所需的点数。给出了重叠积分、核势积分和电场梯度积分的例子。
Two three-dimensional numerical schemes are presented for molecular integrands such as matrix alements of one-electron operators occuring in the Fock operator and expectation values of one-electron operators describing molecular properties. The schemes are based on a judicious partitioning of space so that product-Gauss integration rules can be used in each region. Convergence with the number of integration points is such that very high accuracy (8–10 digits) may be obtained with obtained with a modest number of points. The use of point group symmetry to reduce the required number of points is discussed. Examples are given for overlap, nuclear potential, and electric field gradient integrals.