diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index 3d68123..d3c5be7 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -331,6 +331,16 @@ c}\left[n\right]}{\partial w_K} \right| _{n=n_{\opGamma{\bw}}}. \eeq + +For implementation purposes, we will use in the rest of this work +(one-electron reduced) density matrices rather than Slater determinants +as basic variables. If we denote ${\bmg}^{(K)}$ + +\beq +\Gamma_{\mu\nu}^{(K)}=\sum_{p\in (K)}c_{\mu p}c_{\nu p} +\eeq +where the summation runs over the spin-orbitals that are occupied in +$\Phi^{(K)}$. %%%%%%%%%%%%%%% %\subsection{Hybrid GOK-DFT} %%%%%%%%%%%%%%%