Fully local orbital-free calculation of electronic structure using pseudopotentials

Ramiro Pino; A. J. Markvoort; R. A. Van Santen; P. A.J. Hilbers

doi:10.1016/j.physb.2003.08.121

Fully local orbital-free calculation of electronic structure using pseudopotentials

Ramiro Pino, A. J. Markvoort, R. A. Van Santen, P. A.J. Hilbers

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas-Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the electronic density and the total energy is linear in the number of atoms. A first order estimate of Kohn-Sham orbitals using the effective potential from the orbital-free calculation and wavelets as basis set is also given. Numerical results are shown for several homonuclear and heteronuclear metallic clusters. The atomic structure of medium size sodium clusters was obtained minimizing the orbital-free energy by varying the nuclear coordinates using a simulated annealing procedure.

Original language	English (US)
Pages (from-to)	119-129
Number of pages	11
Journal	Physica B: Condensed Matter
Volume	339
Issue number	2-3
DOIs	https://doi.org/10.1016/j.physb.2003.08.121
State	Published - Dec 1 2003

Keywords

Atomic and molecular clusters
Density-functional theory
Molecular dynamics calculations
Statistical model calculations

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Electrical and Electronic Engineering

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10.1016/j.physb.2003.08.121

Cite this

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title = "Fully local orbital-free calculation of electronic structure using pseudopotentials",

abstract = "An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas-Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the electronic density and the total energy is linear in the number of atoms. A first order estimate of Kohn-Sham orbitals using the effective potential from the orbital-free calculation and wavelets as basis set is also given. Numerical results are shown for several homonuclear and heteronuclear metallic clusters. The atomic structure of medium size sodium clusters was obtained minimizing the orbital-free energy by varying the nuclear coordinates using a simulated annealing procedure.",

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T1 - Fully local orbital-free calculation of electronic structure using pseudopotentials

AU - Pino, Ramiro

AU - Markvoort, A. J.

AU - Van Santen, R. A.

AU - Hilbers, P. A.J.

PY - 2003/12/1

Y1 - 2003/12/1

N2 - An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas-Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the electronic density and the total energy is linear in the number of atoms. A first order estimate of Kohn-Sham orbitals using the effective potential from the orbital-free calculation and wavelets as basis set is also given. Numerical results are shown for several homonuclear and heteronuclear metallic clusters. The atomic structure of medium size sodium clusters was obtained minimizing the orbital-free energy by varying the nuclear coordinates using a simulated annealing procedure.

AB - An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas-Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the electronic density and the total energy is linear in the number of atoms. A first order estimate of Kohn-Sham orbitals using the effective potential from the orbital-free calculation and wavelets as basis set is also given. Numerical results are shown for several homonuclear and heteronuclear metallic clusters. The atomic structure of medium size sodium clusters was obtained minimizing the orbital-free energy by varying the nuclear coordinates using a simulated annealing procedure.

KW - Atomic and molecular clusters

KW - Density-functional theory

KW - Molecular dynamics calculations

KW - Statistical model calculations

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Fully local orbital-free calculation of electronic structure using pseudopotentials

Abstract

Keywords

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