diff --git a/presentation/mainmatter/vimp-prediction.tex b/presentation/mainmatter/vimp-prediction.tex index 28686db7ace70aca598d6c42360d70ba97345003..c9c07bf5d3aa7ea38d228e83f6e584cbd392abd6 100644 --- a/presentation/mainmatter/vimp-prediction.tex +++ b/presentation/mainmatter/vimp-prediction.tex @@ -16,7 +16,7 @@ \hspace{1em} \begin{column}{0.6\linewidth} \begin{center} - Electronic structure learning + Smart \enquote{initial guess} for fast SCF convergence \end{center} @@ -90,6 +90,8 @@ \end{columns} \end{frame} + + % Slide Jacobi-Legendre framework \begin{frame}[plain,c] \frametitle{The Jacobi-Legendre framework\footcite{dominaJacobiLegendreFrameworkMachine2024}} @@ -116,6 +118,51 @@ \vspace*{0em} \end{frame} + + +% Slide KKR potential +\begin{frame}[plain,c] + \frametitle{KKR potential conversion} + \framesubtitle{from Voronoi decomposition to Cartesian grid} + \vspace*{0em} + \begin{columns}[c] + \begin{column}{0.25\linewidth} + \begin{center} + \includegraphics[width=0.9\linewidth]{../resources-local/kkr-potential/voronoi-cell-with-rws-rmt.pdf}% + \vspace*{0.0em} + + Space-filling Voronoi decomposition + \end{center} + \end{column} + \begin{column}{0.4\linewidth} + \begin{center} + \includegraphics[width=0.9\linewidth]{../resources-local/kkr-potential/radial-mesh-example-bcc-Fe.pdf}% + \vspace*{0.0em} + + Convolution with non-trivial shape functions \(\Theta({\vec{r}})\) outside + MT sphere\footcite{stefanouEfficientNumericalMethod1990} + \end{center} + \end{column} + \vrule{} % vertical separator line + \hspace*{1em} + \begin{column}{0.32\linewidth} + \vspace*{0em} + \textbf{Conversion}\vspace*{2em} + + Full potential convolution with shape functions\vspace*{1em} + + + \(V_{L L'}(r) = \sum_{L''} C_{L L' L''} V_{L''}(r)\)\vspace*{2em} + + Conversion to real-space grid\vspace*{1em} + + \(V(\vec{r}) = \sum_L V_L(r) Y_L(\theta, \phi)\) + + \end{column} + \end{columns} + \vspace*{0em} +\end{frame} + %%% Local Variables: %%% mode: latex %%% TeX-master: "../presentation" diff --git a/resources-local/kkr-potential/radial-mesh-example-bcc-Fe.pdf b/resources-local/kkr-potential/radial-mesh-example-bcc-Fe.pdf new file mode 100644 index 0000000000000000000000000000000000000000..745782ef0f066ab54e3f8e82ba0745c781b42ae0 --- /dev/null +++ b/resources-local/kkr-potential/radial-mesh-example-bcc-Fe.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1887238b04d4cdc9804fc41fca5fea40b8f5590abbd74bc3e30fbaaf7ffaacad +size 237859 diff --git a/resources-local/kkr-potential/voronoi-cell-with-rws-rmt.pdf b/resources-local/kkr-potential/voronoi-cell-with-rws-rmt.pdf new file mode 100644 index 0000000000000000000000000000000000000000..29dab7ca475d89f290108b87faf7d67f5135b13b --- /dev/null +++ b/resources-local/kkr-potential/voronoi-cell-with-rws-rmt.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5a9ea584abe345082d0ff5d328d166be099e618401770db8abbec52b6f370be +size 2970