HARTREE-FOCK赝势方法中DUAL基函数的级数展开  

A Series Development of the Dual Basis Function in Hartree-Fock Pseudo-Potential Method

作　　者：陈凌孚[1] 

机构地区：[1]南京师大物理系

出　　处：《南京师大学报（自然科学版）》1991年第1期33-37,共5页Journal of Nanjing Normal University(Natural Science Edition)

摘　　要：本文引入在Hartree-Fock赝势方法中可表为原子轨道的线性组合的一组DuaL基函数,证明了Hartree-Fock哈密顿矩阵可以展为近邻原子轨道的重叠积分的级数,在一级近似下,可以略去双粒子相互作用项。相应的哈密顿及态重叠的矩阵元具有较为简单的表示。并给出了NaCl中F心缺陷电子的计算结果。此方法可以普遍推广应用。A group of the Dual basis function has been introduced in this paper. We proved that Hartreefock Hamiltonian Matrix can be expressed as a series development of the overlap of orbitals from neighbour atoms. A neglect of the correct term of the Screened Coulomb and exchange terms can be made under first-order approximation. The results were given for the defect F electron in Nacl. This new method can be extend to use in all the Hartree-Fock methods.

关 键 词：HARTREE-FOCK 赝势方法 Dual基函数 

分 类 号：O481[理学—固体物理]