Category:Exchange-correlation functionals

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

where is the non-interacting kinetic energy of the electrons, the Hartree energy, the third term is the energy of the electrons-nuclei attraction interaction, and is the nuclei-nuclei repulsion energy.

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.