Exchange and correlation energy in density functional theoty: Comparison of accurate density

Gritsenko, O.V.; Schipper, P.R.T.
October 1997
Journal of Chemical Physics;10/1/1997, Vol. 107 Issue 13, p5007
Academic Journal
Discusses molecular Kohn-Sham (KS) solutions from ab initio wave functions for homonuclear diatomic molecules. How the density functional definition of exchange and correlation differs from the traditional one; Calculation of density functional theory (DFT) quantities and total electronic energy; Generalized gradient approximation (GGA) correlation energies.


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