Abstract: The development of density functional theory and its applications made it necessary to improve the relevant calculation accuracy. Based on analysis of the factors influencing the calculation errors and adopting suitable techniques to treat them, a scheme and the correspondent program for solving Kohn-Sham equation have been presented. With this program, the accuracy of the calculated total energy can posses 8 digitals with reasonable computation efforts. This accuracy is higher than that of the usual DVM results for 2 to 3 level, and can satisfy the requirement of up to date general quantum chemistry researches. In this paper, the scheme and program will be described in some detail.

Key words: density functional theory, Kohn-Sham equation, calculation accuracy, quantum chemistry

摘要： 密度泛函理论方法及其应用的发展，要求提高其计算精度。我们在分析产生计算误差的各种因素的基础上，采取相应对策，设计了求解Kohn-Sham方程的方案和计算程序，使得在合理的计算量范围内可以达到总能量具有8位有效数字，比常用的DVM结果的精度提高了2～3个数量级，能满足当前一般量子化学研究工作的要求。本文对该方法和程序作了较详细的介绍。

关键词: 密度泛函理论, Kohn-Sham方程, 计算精度, 量子化学