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DFT formalism and derivation of the Kohn-Sham equations

We define the energy as a functional of the density as

\begin{displaymath}
E[n({\bf r})] = \min_{\Psi\vert n}\langle \Psi \vert {H} \vert \Psi \rangle  
\end{displaymath} (145)

where we are minimizing with respect to all the possible wavefunctions compatible with the density $n({\bf r})$.

The ground-state can be found by minimizing the functional with respect to the density, subject to the constraint:

\begin{displaymath}\int d^3r n({\bf r}) = N
\end{displaymath} (146)

where $N$ is the total number of electrons.



Subsections

Adrian E. Feiguin 2009-11-04