X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=physics_compact%2Fsolid.tex;h=e19b7cef4823afd4f95daf2d2fdc34b7f7df73a3;hp=0d5b1b2d0d6cdee705b7002bbf76a4b0c74f4e73;hb=eac23ae428984d20c62851681234b206ec1e3dc7;hpb=147329059cdda2ebf293426b7fdbcd13b0c783f9 diff --git a/physics_compact/solid.tex b/physics_compact/solid.tex index 0d5b1b2..e19b7ce 100644 --- a/physics_compact/solid.tex +++ b/physics_compact/solid.tex @@ -109,3 +109,44 @@ E_1 + E_2 < E_2 + E_1 + is revealed, which proofs the Hohenberg Kohn theorem.% \qed \end{proof} +\section{Electron-ion interaction} + +\subsection{Pseudopotential theory} + +The basic idea of pseudopotential theory is to only describe the valence electrons, which are responsible for the chemical bonding as well as the electronic properties for the most part. + +\subsubsection{Orthogonalized planewave method} + +Due to the orthogonality of the core and valence wavefunctions, the latter exhibit strong oscillations within the core region of the atom. +This requires a large amount of planewaves $\ket{k}$ to adequatley model the valence electrons. + +In a very general approach, the orthogonalized planewave (OPW) method introduces a new basis set +\begin{equation} +\ket{k}_{\text{OPW}} = \ket{k} - \sum_t \ket{t}\bra{t}k\rangle \text{ ,} +\end{equation} +with $\ket{t}$ being the eigenstates of the core electrons. +The new basis is orthogonal to the core states $\ket{t}$. +\begin{equation} +\braket{t}{k}_{\text{OPW}} = +\braket{t}{k} - \sum_{t'} \braket{t}{t'}\braket{t'}{k} = +\braket{t}{k} - \braket{t}{k}=0 +\end{equation} +The number of planewaves required for reasonably converged electronic structure calculations is tremendously reduced by utilizing the OPW basis set. + +\subsubsection{Pseudopotential method} + +\subsubsection{Norm conserving pseudopotentials} + +\begin{equation} +V=\ket{lm}V_l(r)\bra{lm} +\end{equation} + +\subsubsection{Fully separable form of the pseudopotential} + +\subsection{Spin orbit interaction} + + +\subsubsection{Perturbative treatment} + +\subsubsection{Non-perturbative method} +