Linear Augmented Slater-Type Orbital Method for Free Standing Clusters

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dc.creatorKang, K. S.
dc.creatorDavenport, J. W.
dc.creatorGlimm, James
dc.creatorKeyes, David
dc.creatorMcGuigan, Michael
dc.date2008-06-10
dc.date.accessioned2026-07-07T09:43:38Z
dc.date.available2026-07-07T09:43:38Z
dc.descriptionWe have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schrödinger equation using a mixed basis set consisting of numerical functions inside atom-centered spheres and matched onto tail functions outside. The tail functions are Slater-type orbitals, which are localized, exponentially decaying functions. To solve the Poisson equation between spheres, we use a finite difference method replacing the rapidly varying charge density inside the spheres with a smoothed density with the same multipole moments. We use multigrid techniques on the mesh, which yield the Coulomb potential on the spheres and in turn defines the potential inside via a Dirichlet problem. To solve the linear eigen-problem, we use ScaLAPACK, a well-developed package to solve large eigensystems with dense matrices. We have tested the method on small clusters of palladium.
dc.description17 pages, 7 figures, 3 tables
dc.identifierhttps://arxiv.org/abs/0806.1723
dc.identifierhttp://arxiv.org/abs/0806.1723
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/162631
dc.subjectMaterials Science
dc.titleLinear Augmented Slater-Type Orbital Method for Free Standing Clusters
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