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Plane Wave Expansion

The plane wave expansions introduced in the last section were for local potentials (i.e. the potential is identical for each angular momentum).

$\displaystyle V^{\rm local}({\bf r}) = \sum_{\bf G} V^{\rm local}({\bf G}) \exp \! \left[ {i {\bf G} \cdot {\bf r}} \right] \enspace ,$ (205)

Kohn-Sham orbitals

$\displaystyle \Phi ({\bf r}) = {1 \over \sqrt{\Omega}} \sum_{\bf G} c_{i}({\bf G}) \exp \! \left[ {i {\bf G} \cdot {\bf r}} \right] \enspace ,$ (206)

and the electron density
$\displaystyle n ({\bf r})$ $\displaystyle =$ $\displaystyle \sum_{\bf G} n({\bf G}) \exp \! \left[{i   {\bf G} \cdot {\bf r}}\right]
\enspace .$ (207)



Costas Bekas 2008-09-04