Total energy

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The gradient of the total energy with respect to changes in the support functions is

$\begin{displaymath} \frac{\delta E}{\delta \phi_{\alpha}({\bf r})} = 4 K^{\alpha \beta}{\hat H} \phi_{\beta}({\bf r}) \end{displaymath}$

(7.36)

where ${\hat H}$ is the Kohn-Sham Hamiltonian which operates on $\phi_{\beta}({\bf r})$ .

Peter D. Haynes
1999-09-21