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.