一种量子化学有限元并行计算方法

利用有限元法计算了量子化学中双原子分子的Hartree-Fock-Slater方程,用八节点等参元来离散所要求解的方程,在计算离散后的广义特征值问题时,采用迁移式子空间迭代法来求解.本方法能以较高的精度和效率求得所需的前q维特征值和特征向量,具有编程容易、子空间维数低和占用内存少的优点.所提方法也适用于并行计算,并行程序是在微机机群系统上发展的,用SPMD(singleprogrammultipledate)模式在MPI(messagepassinginterfaces)并行编程平台上实现,MPI系统用于处理机群节点间的通信.给出计算两个双原子分子——BH分子和LiH分子基态总能量的数值算例,获得了较精确的计算结果,显示了本方法的优越性.

A parallel algorithm using finite element method in quantum chemistry

A finite element method with 8-node isoparametric element is presented to solve the Hartree-Fock-Slater equation in quantum chemistry for diatomic molecules. The subspace iteration method with modal transfer is developed to solve the generalized eigenvalue problem, the preceding q dimensional engenvalues and engenvectors needed can be obtained efficiently by means of this method. It has advantages such as simple programming organization, smaller core requirements and subspace with a lower dimension. This method is also suitable for parallel computing. The parallel program with SPMD (single program multiple date) is developed on a cluster of microcomputers. The MPI (message passing interfaces) system is used to handle communications among networked microcomputers. Numerical examples of ground state general energy for BH and LiH demonstrate the effectiveness of the method.