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 +118,110 @@
   \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}
+
+% Slide Conversion example
+\begin{frame}[plain,c]
+  \frametitle{Conversion example}
+  \framesubtitle{Cu fcc host crystal}
+  \vspace*{0em}
+  \begin{columns}[t]
+    \begin{column}{0.45\linewidth}
+      \vspace*{-1em}
+      \begin{center}
+
+        \includegraphics[width=1.0\linewidth]{../resources-local/conversion-example/cu-pot-diff-single.png}%
+
+        \(\Delta V_{\text{host}}\) non-periodic
+      \vspace*{0.0em}
+      \end{center}
+    \end{column}
+    \vrule{}                    % vertical separator line
+    \hspace*{1em}
+    \begin{column}{0.45\linewidth}
+      \vspace*{1em}
+
+      \includegraphics[width=0.9\linewidth]{../resources-local/conversion-example/cu-pot-conv-unit-cell.png}%
+
+      \vspace*{2em}
+      \(V_{\text{host}}\) mapped to unit cell
+    \end{column}
+  \end{columns}
+  \vspace*{0em}
+\end{frame}
+
+% Slide best-of-aml % Section odds-and-ends
+\begin{frame}[plain,c]
+  \frametitle{Community resources}
+  \framesubtitle{Best of atomistic machine learning}
+  \vspace*{-4em}
+  \begin{columns}[c]
+    \begin{column}{0.5\linewidth}
+      \vspace*{3em}
+      \begin{center}
+        % \includegraphics[width=0.7\textwidth]{../resources/fig/github/best-of-aml-thumbnail-2023-09-05.png}%
+        \includegraphics[width=0.9\textwidth]{../resources/fig/github/best-of-aml-thumbnail-2024-07-08.png}%
+
+        Largest list of atomistic ML tools on the web (400+), auto-ranked,
+        regular updates\footcite{wasmerBestAtomisticMachine2023}
+
+        \vspace*{2em}
+          \Large{\href{https://go.fzj.de/best-of-aml}{go.fzj.de/baml}}
+      \end{center}
+
+    \end{column}
+
+    \begin{column}{0.4\linewidth}
+      \includegraphics[width=0.85\textwidth]{../resources/fig/github/best-of-aml-contents-2024-07-08.png}%
+    \end{column}
+  \end{columns}
+\end{frame}
+
+
+
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