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 journalArticlepeer-review

2 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 languageEnglish (US)
Pages (from-to)119-129
Number of pages11
JournalPhysica B: Condensed Matter
Volume339
Issue number2-3
DOIs
StatePublished - 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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