Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.
Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.
复制标题
DOI：
10.1063/1.3693411
复制
发表时间：
2012-03
期刊：
影响因子：
--
通讯作者：
P. Čársky;R. Čurík;Š. Varga
中科院分区：
文献类型：
--
作者：
P. Čársky;R. Čurík;Š. Varga
本文的目的是证明密度拟合（恒等逼近的分解）也可以应用于（k（1）（1）k（2）（1））型库仑积分|g（1）（2）g（2）（2）），其中k和g符号分别指平面波函数和高斯。我们已经展示了如何实现这些积分的准确性，需要在波函数MO和密度泛函理论类型的计算使用混合高斯和平面波基组。实现这样的高精度的关键问题是应用约束的数量的电子和组件的偶极矩，优化的辅助基组，并消除舍入误差的矩阵求逆。
The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)(1)k(2)(1)|g(1)(2)g(2)(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion.