Efficient simulations of Hartree-Fock equations by an accelerated gradient descent method.

Abstract

We develop convergence acceleration procedures that enable a gradient descent-type iteration method to efficiently simulate Hartree-Fock equations for many particles interacting both with each other and with an external potential. Our development focuses on three aspects: (i) optimization of a parameter in the preconditioning operator; (ii) adoption of a technique that eliminates the slowest-decaying mode to the case of many equations (describing many particles); and (iii) a novel extension of the above technique that allows one to eliminate multiple modes simultaneously. We illustrate performance of the numerical method for the two-dimensional model of the first layer of helium atoms above a graphene sheet. We demonstrate that incorporation of aspects (i) and (ii) above into the "plain" gradient descent method accelerates it by at least two orders of magnitude, and often by much more. Aspect (iii)-the multiple-mode elimination-may bring further improvement to the convergence rate compared to aspect (ii), the single-mode elimination. Both single- and multiple-mode elimination techniques are shown to significantly outperform the well-known Anderson Acceleration. We believe that our acceleration techniques can also be employed by other iterative methods, especially those handling hard-core-type interaction of many particles.