Literature DB >> 16161563

Universal method for computation of electrostatic potentials.

D Sundholm1.   

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


  2 in total

Review 1.  Classical electrostatics for biomolecular simulations.

Authors:  G Andrés Cisneros; Mikko Karttunen; Pengyu Ren; Celeste Sagui
Journal:  Chem Rev       Date:  2013-08-27       Impact factor: 60.622

2.  Density Functional Theory under the Bubbles and Cube Numerical Framework.

Authors:  Pauli Parkkinen; Wen-Hua Xu; Eelis Solala; Dage Sundholm
Journal:  J Chem Theory Comput       Date:  2018-07-10       Impact factor: 6.006

  2 in total

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