近似相对论与非相对论密度泛函理论高精度计算方法和程序

High Accurate Computational Method and Program for Approximate Relativistic and Non-relativistic Density Functional Calculations

在已有的高精度非相对论密度泛函理论计算程序中编入新的方法进行近似相对论密度泛函计算、产生对称性群轨道和实现解析能量梯度计算及几何构型自动优化功能的程序。改进了原有程序的数值积分方案并且在MPICH环境下实现了程序的并行化。程序能满足对各种体系 ,特别是含重元素的体系进行量子化学计算的一般要求。对扩展后程序的功能和结构做了简要介绍。

The function to perform approximate relativistic density functional calculations with the method proposed has been incorporated into the nonrelativistic density functional calculation program written by our group previously.The functions to generate symmetrical group orbitals by our new method and to implement the evaluation of analytical energy gradients as well as its use in automatic geometry optimization are also incorporated.The numerical quadrature scheme has also been improved.The parallel algorithm has been implemented in the program under MPICH scheme.The extended program satisfies generally the requirement of quantum chemistry calculations for various systems,especially for systems containing heavy elements.The feature,structure and functions of the program are briefly described.