PNNL

Abstract

The parallel implementation of the projector augmented plane wave (PAW) method with the applications to several transition metal complexes is presented. A unique aspect of our PAW code is that it can treat both charged and neutral cluster systems. We discuss how this can be achieved via accurate numerical treatment of the Coulomb Greens function with free space boundary conditions. The strategy for parallelizing of the PAW code is based on distributing the plane wave basis across processors. This is a most versatile approach and is easily implemented using a parallel three-dimensional Fast Fourier Trasformation (FFT). We report parallel performance analysis of our program as well as three-dimensional FFT's and discuss large-scale parallelization issues of the PAW code. Using a series of transition metal monoxides and dioxides, as well as two iron aqueous complexes, it is shown that a free space PAW code can give structural parameters and energies in good agreement with more traditional Gaussian based methods. PACS-1996 number(s): 71.15.a, 71.15.H, 71.15.p, 41.20.C