April 2015

Journal

Solving the self-interaction problem in Kohn–Sham density functional theory:Application to atoms

By:
Däne, Markus; Gonis, A.; Nicholson, Donald M; Stocks, George M
Journal Name:
Journal of Physics and Chemistry of Solids
Page Number:
55-65
Volume:
79
Issue Number:
n/a
Publication Date:
April 2015
View DOI Listing:
https://doi.org/10.1016/j.jpcs.2014.09.013

Abstract

In previouswork,weproposedacomputationalmethodologythataddressestheeliminationoftheself- interactionerrorfromtheKohn–Sham formulationofthedensityfunctionaltheory.Wedemonstrated how theexchangepotentialcanbeobtained,andpresentedresultsofcalculationsforatomicsystemsup to KrcarriedoutwithinaCartesiancoordinatesystem.Inthispaper,weprovidecompletedetailsofthis self-interactionfreemethodformulatedinsphericalcoordinatesbasedontheexplicitequidensitybasis ansatz. WeproveanalyticallythatderivativesobtainedusingthismethodsatisfytheVirialtheoremfor spherical orbitals,wheretheproblemcanbereducedtoonedimension.Wepresenttheresultsof calculations ofground-stateenergiesofatomicsystemsthroughouttheperiodictablecarriedoutwithin the exchange-onlymode.