Solution of Poisson's equation using spectral forms

Charles A. Weatherford, Eddie Red, Philip E. Hoggan

Molecular Physics · 2005 · 15 citations · 4 references

Concepts

Abstract

Abstract A new technique is presented for the solution of Poisson's equation in spherical coordinates. The method employs an expansion of the solution in a new set of functions defined herein for the first time, called ‘spectral forms’. The spectral forms have spherical harmonics as their angular part, but use a new set of radial functions that automatically statisfy the boundary conditions, up to a multiplicative constant, on the Poisson solution. The resultant problem reduces to a set of simultaneous equations for the expansion coefficients . The matrix A is block diagonal in the spherical harmonic indices l,m and is independent of any parameters. The simultaneous equations may be solved by LU decomposition. The LU decomposition only needs to be done once and multiple right hand sides (B-vectors) can be treated by a matrix-vector multiply. For a parallel computing platform, each such B-vector may be dealt with on a separate processor. Thus the algorithm is highly parallel. This technique may be used to calculate Coulomb energy integrals efficiently on a parallel computer. Acknowledgements CAW and ER were supported in part by NASA.

References

4