原子簇量子化学从头算的自洽晶体场模型

本文提出一种收敛的点电荷和Hartree-Fock表面势构成的自洽晶体场Madelung势用于原子簇量子化学从头计算。前者的计算类似于核吸引积分的单电子积分, 后者可以通过点群对称性操作从原子簇内的积分矩阵元得到。点电荷的大小和原子簇内对应的原子电荷相等, 其数目以晶体场势收敛为标准确定。介绍加速计算的程序技巧。该模型用于高温超导体YBa2Cu3O7的全电子从头计算并得到一些新结果。

A SCF crystal field model for cluster ab initio calculation

A SCF Crystal field consisted of point charges with convergency and a Hartree-Fock surface potential has been proposed for cluster ab initio calculations modeling solid materials. The arithmetic of the point charges integral is similar to that of nuclear attraction potential. The integral of the HF surface potential is obtained using point group symmetry. The charges consistency for both within and outside the cluster is reached in iteration process. The calculations of high temperature superconductor YBa2Cu3O7 are performed using the model and a few of new results is obtained.