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.
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© 1987 Plenum Press, New York
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Krakauer, H., Mehl, M.J. (1987). Linearized Augmented Plane Wave (LAPW) Method for Isolated Clusters and Molecules. In: Jena, P., Rao, B.K., Khanna, S.N. (eds) Physics and Chemistry of Small Clusters. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0357-3_75
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DOI: https://doi.org/10.1007/978-1-4757-0357-3_75
Publisher Name: Springer, Boston, MA
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