6533b827fe1ef96bd1285c78
RESEARCH PRODUCT
Orbital-free energy functional for electrons in two dimensions
Esa RäsänenEsa RäsänenStefano Pittalissubject
PhysicsCondensed Matter - Materials ScienceStrongly Correlated Electrons (cond-mat.str-el)Born–Huang approximationMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesHartreeInteraction energyCondensed Matter PhysicsKinetic energyElectronic Optical and Magnetic MaterialsHybrid functionalCondensed Matter - Strongly Correlated ElectronsQuantum mechanicsDensity functional theoryThomas–Fermi modelEnergy functionaldescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-08-19 | Physical Review B |