Linear augmented slater-type orbital method for free standing clusters

K. S. Kang, J. W. Davenport, J. Glimm, David Elliot Keyes, M. Mcguigan*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We 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 yields 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.

Original languageEnglish (US)
Pages (from-to)1185-1193
Number of pages9
JournalJournal of Computational Chemistry
Volume30
Issue number8
DOIs
StatePublished - Jun 1 2009

Keywords

  • Clusters
  • Density functional theory

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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