TY - JOUR

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.

N1 - Funding Information:
The authors acknowledge support from Stichting voor Fundamenteel Onderzoek der Materie, The Netherlands.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

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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U2 - 10.1016/j.physb.2003.08.121

DO - 10.1016/j.physb.2003.08.121

M3 - Article

AN - SCOPUS:0242636550

SN - 0921-4526

VL - 339

SP - 119

EP - 129

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 2-3

ER -