Linearized Augmented Plane Wave (LAPW) Method for Isolated Clusters and Molecules
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.
KeywordsVersus Versus Versus Coulomb Potential Versus Versus Versus Versus Reciprocal Lattice Vector Interstitial Region
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