激发态的相关基函数理论

CORRELATED-BASIS-FUNCTION THEORY FOR EXCITED STATES

本文根据相关基函数理论建立了电子相互作用体系的激发态理论。在Chakravarty-Woo方程的基础上,利用泛函展开和卷积近似得到了单粒子激发而引起的电子密度分布和关联函数变化的自洽方程。由多体理论的激发能的定义出发,求得了导电聚合物(考虑了电子相互作用)的能隙公式,在已知的参数下,给出了与实验相符的结果。

We developed a many-body method to calculate the electron correlated basis function of excited state. Based on the Chakravarty-Woo equation and functional expansion and convolution approximation, we got the linear integral iteration equation for the variation of density and correlation function, so the wave function, due to electron excitation. A general formula for excitation energy in many-body problem is obtained From this and the known experimental data, we found the energy gap and electron correlation in 1-d conducting polymer. The result is in good accordance with the experiment.