## 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 language | English (US) |
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Pages (from-to) | 1185-1193 |

Number of pages | 9 |

Journal | Journal of Computational Chemistry |

Volume | 30 |

Issue number | 8 |

DOIs | |

State | Published - Jun 1 2009 |

## Keywords

- Clusters
- Density functional theory

## ASJC Scopus subject areas

- Chemistry(all)
- Computational Mathematics