Category:Exchange-correlation functionals: Difference between revisions

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E^{\rm KS}[\rho] = T_{\rm s}[\rho] + J[\rho] + E_{\rm xc}[\rho] +
E^{\rm KS}[\rho] = T_{\rm s}[\rho] + J[\rho] + E_{\rm xc}[\rho] +
\int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r + V_{\rm nn}
\int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r + V_{\rm nn}
<\math>
</math>




Revision as of 09:49, 18 January 2022

In density functional theory (DFT)[1][2], the total energy is given by [math]\displaystyle{ E^{\rm KS}[\rho] = T_{\rm s}[\rho] + J[\rho] + E_{\rm xc}[\rho] + \int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r + V_{\rm nn} }[/math]


Theoretical Background

How to

  1. ↑ P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
  2. ↑ W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140, A1133 (1965).

Subcategories

This category has the following 3 subcategories, out of 3 total.

D

H

V

Pages in category "Exchange-correlation functionals"

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B

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D

E

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