| Literature DB >> 16161563 |
Abstract
A computational approach to determine electrostatic interaction and gravitational potentials by performing direct numerical integration is presented. The potential is expanded using finite-element functions of arbitrary order. The method does not involve any solutions of systems of linear equations. The potential is instead obtained as a sum of differential contributions. Thus, no boundary conditions for the potential are needed. It is computationally efficient and well suited for parallel computers, since the innermost loops constitute matrix multiplications and the outer ones can be used as parallel indices. Without using prescreening or other computational tricks to speed up the calculation, the algorithm scales as N4/3 where N denotes the grid size.Year: 2005 PMID: 16161563 DOI: 10.1063/1.1898206
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488