Publications [#235103] of Weitao Yang

Journal Articles

1. Jos; 233, MP; 233rez-Jord; 225; Weitao, Y, Fast evaluation of the coulomb energy for electron densities, J. Chem. Phys., vol. 107 no. 4 (1997), pp. 1218-1226, AIP Publishing [doi]
   (last updated on 2026/01/16)

   Abstract:
   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.