A novel pseudospectral Fourier method for solving Poisson's equation for a solute in a non-uniform dielectric (Q5938235)

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.