chapter  8
16 Pages

The Hartree–Fock Method

The Hartree-Fock method, also known as the self-consistent field method, is central to quantum chemistry. Incorporating the idea of molecular orbitals, it is a valuable and computationally inexpensive method for providing a qualitative description of the electronic structure of molecular systems. Importantly, the Hartree-Fock method is also the foundation for more sophisticated electronic structure methods that include electron correlation, for instance Møller-Plesset perturbation theory and the coupled-cluster and configuration interaction methods. An efficient Hartree-Fock program is an essential part of a quantum chemistry program suite, and in this chapter we will look at parallel implementation of the Hartree-Fock method. We will first give a brief overview of the computational steps involved in the Hartree-Fock procedure and how these steps can be parallelized. We will then consider in detail the parallel implementation of the formation of the Fock matrix, which is the computationally dominant step. We will discuss two parallel Fock matrix formation algorithms, using replicated and distributed data, respectively.