Fast evaluation of the Coulomb energy for electron densities

摘要: The evaluation of the Coulomb interaction electron density with itself dominates cost a density-functional theory calculation, due to its quadratic scaling size system. A similar problem is found in simulations systems particles, where dominated by particle–particle interactions. Recently, we have presented simple method for [J. M. Perez-Jorda and W. Yang, Chem. Phys. Lett. 247, 484 (1995)]. In this paper, our scheme generalized densities, particular calculations Gaussian basis functions. Near linear observed molecules about 400 first-row atoms. CPU time savings up one order magnitude are these molecules. distinguishes between localized diffuse distributions much simpler way than other proposed approaches.