A FAST MULTIPOLE METHOD FOR PERIODIC-SYSTEMS WITH ARBITRARY UNIT-CELLGEOMETRIES

The point-charge fast multipole method (FMM) for periodic boundary con ditions is generalized from cubic to rectangular simulation cells. Thi s development let us treat lattices with orthogonal (rectangular) unit cells. The lattice of non-orthogonal systems can be transformed to yi eld a rectangular simulation cell. Thus, our periodic FMM algorithm ca n be applied to lattices with arbitrary unit cells. We also discuss in detail our proposed solutions for problems arising from the accuracy of the infinite summation contribution and the dipole moment of the si mulation cell. Benchmark results of our periodic FMM show linear-scali ng properties. (C) 1998 Elsevier Science B.V.