Category:Exchange-correlation functionals: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 3: Line 3:
:<math>
:<math>
E_{\rm tot}^{\rm KS}[\rho] = T_{\rm s} + J + E_{\rm xc} +
E_{\rm tot}^{\rm KS}[\rho] = T_{\rm s} + J + E_{\rm xc} +
U_{\rm H}^{\rm KS} + V_{\rm nn}
U_{\rm H}[\rho] + V_{\rm nn}
</math>
</math>
where <math>T_{\rm s}</math> is the non-interacting kinetic energy of the electrons, <math>J</math> the Hartree energy, the third term is the energy of the electrons-nuclei attraction interaction, and <math>V_{\rm nn}</math> is the nuclei-nuclei repulsion energy.
where <math>T_{\rm s}</math> is the non-interacting kinetic energy of the electrons, <math>J</math> the Hartree energy, the third term is the energy of the electrons-nuclei attraction interaction, and <math>V_{\rm nn}</math> is the nuclei-nuclei repulsion energy.
:<math>
:<math>
U_{\rm H}^{\rm KS}[\rho] = \int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r
U_{\rm H}[\rho] = \int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r
</math>
</math>



Revision as of 10:24, 18 January 2022

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

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.