next up previous contents
Next: Kinetic and pseudopotential energies Up: Energy gradients Previous: Total energy   Contents

Support function derivatives

Again we can treat the kinetic and pseudopotential energies together, and the Hartree and exchange-correlation energies together. We use the result that

\begin{displaymath}
\frac{\partial \phi_i({\bf r})}{\partial \phi_{\alpha}({\bf r'})} =
\delta_i^{\alpha} \delta({\bf r}-{\bf r'}) .
\end{displaymath} (7.29)



Subsections

Peter D. Haynes
1999-09-21