title: Linear augmented Slater-type orbital method for free standing clusters.
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.
authors.affiliation: Computational Science Center, Brookhaven National Laboratory, Upton, New York, USA.
authors.forename: K S
authors.initials: KS
authors.lastname: Kang
authors.forename: J W
authors.initials: JW
authors.lastname: Davenport
authors.forename: J
authors.initials: J
authors.lastname: Glimm
authors.forename: D E
authors.initials: DE
authors.lastname: Keyes
authors.forename: M
authors.initials: M
authors.lastname: McGuigan
mesh_terms: D016014:Linear Models; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D010165:Palladium