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 classical electron-electron Coulomb repulsive energy, the exchange-correlation energy, the electrons-nuclei attraction energy and the nuclei-nuclei repulsion energy. The orbitals and the electron density are calculated by solving the KS equations

Theoretical Background

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Subcategories

This category has the following 5 subcategories, out of 5 total.

Pages in category "Exchange-correlation functionals"

The following 118 pages are in this category, out of 118 total.