Category:Exchange-correlation functionals

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In the Kohn-Sham (KS) formulation of density functional theory (DFT)[1][2], the total energy is given by

where the terms on the right-hand side represent the non-interacting kinetic energy of the electrons, the electrons-nuclei attraction energy, the classical Coulomb electron-electron repulsive energy, the exchange-correlation energy and the nuclei-nuclei repulsion energy. The orbitals and the electron density that are used to evaluate are obtained by solving self-consistently the KS equations

The only term in and in the KS equations that is not know exactly is the exchange-correlation energy and potential In the KS-DFT method. Therefore, the accuracy of the calculated properties depends mainly on the approximations used for and .

Theoretical Background

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Pages in category "Exchange-correlation functionals"

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