Fast evaluation of the Coulomb energy for electron densities


Journal Article (Review)

The evaluation of the Coulomb interaction of the electron density with itself dominates the cost of a density-functional theory calculation, due to its quadratic scaling with the size of the system. A similar problem is found in simulations of systems of particles, where the cost is dominated by the particle-particle interactions. Recently, we have presented a simple method for the particle-particle problem [J. M. Pérez-Jordá and W. Yang, Chem. Phys. Lett. 247, 484 (1995)]. In this paper, our scheme is generalized to densities, in particular for calculations with Gaussian basis functions. Near linear scaling is observed for molecules with about 400 first-row atoms. CPU time savings of up to one order of magnitude are observed for these molecules. The method distinguishes between localized and diffuse distributions in a much simpler way than in other proposed approaches. © 1997 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Pérez-Jordá, JM; Yang, W

Published Date

  • July 22, 1997

Published In

Volume / Issue

  • 107 / 4

Start / End Page

  • 1218 - 1226

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.474466

Citation Source

  • Scopus