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

is the non-interacting kinetic energy of the electrons,

is the Classical Coulomb Hartree term,

is the electrons-nuclei attraction energy and

is the nuclei-nuclei repulsion energy.

Theoretical Background

How to


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.