Linearized Augmented Plane Wave (LAPW) Method for Isolated Clusters and Molecules

Abstract

A linearized augmented plane wave (LAPW) method for isolated clusters or molecules is presented. This method avoids the use of a supercell geometry and is relatively easy to implement into an existing bulk LAPW computer code. As in the bulk LAPW method, the potential and charge density are represented by shape-unrestricted expansions, i.e. the potential and charge density are permitted to have full variation in all regions of space. Local density-functional-theory calculations have been performed for two test systems. Results obtained for a Cu atom are in excellent agreement with that of a standard atomic program. Calculations were also performed for the O2 molecule and are in excellent agreement with results obtained using standard molecular methods.