金属表面的相关波函数理论(Ⅰ) 理论框架

CORRELATED WAVE FUNCTION THEORY FOR METAL SURFACES (Ⅰ) THEORETICAL FRAMEWORK

本文给出具有长程库伦作用的非均匀体系(金属表面)的相关波函数的理论框架。表面的波函数是两部份的乘积,一部份是在满足系统空间对称性的变分势下的单电子波函数组成的行列式;另一部份是Feenberg-Jastrow关联因子。本文给出在“jellium”模型下的金属表面能量公式以及在不考虑Feenberg-Jastrow关联因子下(“无相互作用”情形)的电子密度分布公式。

In this paper, we present a theoretical framework about correlated wave function for metal surfaces. The trial wave function for surfaces consists of a determinant of model single particle orbitals which are solutions of a variational potential with a consistent special symmetry, and a Feenberg-Jastrow pair correlation factor. In the "jel-lium model", we obtain expressions of ground state energy of metal surfaces. For the case without Feenberg-Jastrow factor in the wave function, we also obtain the expression for electron density distribution.