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