6533b823fe1ef96bd127f7b9
RESEARCH PRODUCT
Becke-Johnson-type exchange potential for two-dimensional systems
Stefano PittalisStefano PittalisEsa RäsänenCesar Ramon Proettosubject
PhysicsCondensed Matter - Materials ScienceStrongly Correlated Electrons (cond-mat.str-el)Born–Huang approximationMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciences//purl.org/becyt/ford/1.3 [https]Condensed Matter PhysicsElectronic Optical and Magnetic Materials//purl.org/becyt/ford/1 [https]Formalism (philosophy of mathematics)Condensed Matter - Strongly Correlated ElectronsMuffin-tin approximationBecke-JohnsonQuantum mechanicsDensity functional theoryStatistical physicsGauge theorydescription
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact exchange potential, and thus a considerable improvement over the commonly applied local-density approximation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-09-02 |