用数值原子轨道实现精确交换。

Implementation of exact exchange with numerical atomic orbitals.

机构信息

Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.

出版信息

J Phys Chem A. 2010 Jan 21;114(2):1039-43. doi: 10.1021/jp908836z.

DOI:10.1021/jp908836z

PMID:20070129

Abstract

A method to calculate Hartree-Fock-type exact exchange has been implemented in the electronic structure code SIESTA based on a localized numerical atomic orbital basis set. In our implementation, the electron repulsion integrals are calculated by solving Poisson's equation using the interpolating scaling function method and then doing numerical integration in real-space. Test calculations for both isolated and periodic systems are performed, and good agreement with results calculated by Gaussian03 or Crystal06 packages is obtained.

摘要

一种基于局域数值原子轨道基组的 SIESTA 电子结构代码中的 Hartree-Fock 型精确交换计算方法已经实现。在我们的实现中，通过使用内插伸缩函数方法求解泊松方程来计算电子排斥积分，然后在实空间中进行数值积分。对孤立和周期性体系进行了测试计算，并与 Gaussian03 或 Crystal06 程序包计算的结果吻合良好。