Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method

Abstract

A linear-scaling implementation of the Gaussian and finite-element Coulomb (GFC) method is presented for the rapid computation of the electronic Coulomb potential. The current work utilizes the fast multipole method (FMM) for the evaluation of the Poisson equation boundary condition. The FMM affords significant savings for small- and medium-sized systems and overcomes the bottleneck in the GFC method for very large systems. Compared to an exact analytical treatment of the boundary, more than 100-fold speedups are observed for systems with more than 1000 basis functions without any significant loss of accuracy. We present CPU times to demonstrate the effectiveness of the linear-scaling GFC method for both one-dimensional polyalanine chains and the challenging case of three-dimensional diamond fragments.