6533b7d5fe1ef96bd1265144

RESEARCH PRODUCT

Exchange and correlation energy functionals for two-dimensional open-shell systems

Stefano PittalisEsa Räsänen

subject

PhysicsSpin polarizationStrongly Correlated Electrons (cond-mat.str-el)Condensed Matter - Mesoscale and Nanoscale PhysicsFOS: Physical sciencesElectronic structureCondensed Matter PhysicsAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsCondensed Matter - Strongly Correlated ElectronsQuantum dotQuantum mechanicsMesoscale and Nanoscale Physics (cond-mat.mes-hall)Density functional theoryLimit (mathematics)Fermi gasOpen shellSpin-½

description

We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation holes, respectively, and assuming proportionality between their characteristic sizes. The electron current and spin are explicitly taken into account, so that the resulting functionals are suitable to deal with systems exhibiting orbital currents and/or spin polarization. Our numerical results show that in finite systems the proposed functionals outperform the standard two-dimensional local spin-density approximation, still performing well also in the important limit of the homogeneous two-dimensional electron gas.

yearjournalcountryeditionlanguage
2009-09-03
10.1016/j.physe.2009.11.128http://arxiv.org/abs/0909.0779