A novel pseudospectral Fourier method for solving Poisson's equation for a solute in a non-uniform dielectric (Q5938235)
From MaRDI portal
scientific article; zbMATH DE number 1621653
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | A novel pseudospectral Fourier method for solving Poisson's equation for a solute in a non-uniform dielectric |
scientific article; zbMATH DE number 1621653 |
Statements
A novel pseudospectral Fourier method for solving Poisson's equation for a solute in a non-uniform dielectric (English)
0 references
11 April 2002
0 references
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.
0 references
Poisson's equation
0 references
non-uniform dielectric
0 references
pseudospectral Fourier method
0 references
fast Fourier transformation
0 references
convergence
0 references
0 references
0 references
0 references
