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

by Markus Däne, A. Gonis, Donald M Nicholson, George M Stocks
Publication Type
Journal
Journal Name
Journal of Physics and Chemistry of Solids
Publication Date
Page Numbers
55 to 65
Volume
79
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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.