Order-N multiple scattering approach to electronic structure calculations.

Abstract

A new approach to the calculation of the electronic structure of large systems within the local density approximation is outlined. The electronic structure problem is formulated using real space multiple scattering theory. Employing a compute-node $\ensuremath{\leftrightarrow}$ atom equivalence, the method has been implemented on a massively parallel processing supercomputer. The method is naturally highly parallel and ideal order- $N$ scaling is obtained. The convergence of the method is demonstrated by comparison with the result of conventional electronic structure calculation for elemental metals and through calculation of the ordering energy of $\ensuremath{\beta}$ brass.