A novel pseudospectral Fourier method for solving Poisson's equation for a solute in a non-uniform dielectric
type: Item
instance of: scholarly article
title: A novel pseudospectral Fourier method for solving Poisson's equation for a solute in a non-uniform dielectric
zbMATH Open document ID: 0982.65127
DOI: 10.1016/S0010-4655(00)00250-2
author: Ida M. B. Nielsen
author: Curtis L. Janssen
published in: Computer Physics Communications
publication date: 2002-04-11T00:00:00Z
review text: The paper deals with the computation of the electrostatic contribution to molecular solvation energies which is described by the Poisson equation for a solute in a nonuniform dielectric. A new reformulation of the Poisson equation is given. The equation is solved by the pseudospectral Fourier method. The use of the fast Fourier transformation leads to a very fast solution. Five different matrix solvers are compared for 16 different molecules. The rapid convergence for the presented method is remarkable.
reviewed by: Vit Dolejsi
Mathematics Subject Classification ID: 65N35
Mathematics Subject Classification ID: 78A30
Mathematics Subject Classification ID: 35Q60
Mathematics Subject Classification ID: 78M25
Mathematics Subject Classification ID: 35J05
Mathematics Subject Classification ID: 65T50
Mathematics Subject Classification ID: 65N12
zbMATH DE Number: 1621653
zbMATH Keywords: Poisson's equation
zbMATH Keywords: non-uniform dielectric
zbMATH Keywords: pseudospectral Fourier method
zbMATH Keywords: fast Fourier transformation
zbMATH Keywords: convergence
describes a project that uses: FFTW
describes a project that uses: QMRPACK
MaRDI profile type: MaRDI publication profile
cites work: Use of Fast Direct Methods for the Efficient Numerical Solution of Nonseparable Elliptic Equations
cites work: Numerical solution of non-separable elliptic equations by the iterative application of FFT methods
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full work available at URL: s0010-4655(00)00250-2
OpenAlex ID: W2043723742
Wikidata QID: Q126633577
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description: scientific article; zbMATH DE number 1621653