6533b7ddfe1ef96bd12754a1
RESEARCH PRODUCT
Large two-dimensional electronic systems: Self-consistent energies and densities at low cost
Esa RäsänenStefano PittalisGül BekciogluIlja Makkonensubject
Normalization (statistics)Electron densityThomas-Fermi approximationta221educationFOS: Physical sciencesquantum dotsElectron114 Physical sciencesUpper and lower boundsCondensed Matter - Strongly Correlated ElectronsQuantum mechanicsMesoscale and Nanoscale Physics (cond-mat.mes-hall)Electronic systemsta218density functional theoryPhysicsta214ta114Condensed Matter - Mesoscale and Nanoscale PhysicsStrongly Correlated Electrons (cond-mat.str-el)HartreeCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsComputational physicsorbital free functionalQuantum dotDensity functional theorydescription
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-) two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in terms of the external potential, the number of electrons, and the chemical potential determined upon normalization. We test the method over a variety 2D nanostructures by comparing to the Kohn-Sham 2D local-density approximation (LDA) calculations up to 600 electrons. Accurate results are obtained in view of the negligible computational cost. We also assess a local upper bound for the Hartree energy. Peer reviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-01-01 |