Orbital-free energy functional for electrons in two dimensions

Details Orbital-free energy functional for electrons in two dimensions Orbital-free energy functional for electrons in two dimensions

2009-08-19

arxiv.org/abs/0908.2732v3

Phys. Rev. B 80, 165112 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevB.80.165112

We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr for three-dimensional systems [R. G. Parr, J. Phys. Chem. 92, 3060 (1988)], and the Thomas-Fermi approximation for the kinetic energy. The freedom from orbitals and from the Hartree integral makes the proposed approximation numerically highly efficient. The total energies obtained for confined two-dimensional systems are in a good agreement with the standard local-density approximation within density-functional theory, and considerably more accurate than the Thomas-Fermi approximation.

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