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presentation/mainmatter/introduction.tex

@@ -348,7 +348,7 @@
           \end{center}
 
 
-          {\small Discrepancy of the equilibrium volume \(V_0\) across popular
+          {\footnotesize Discrepancy of the equilibrium volume \(V_0\) across popular
             DFT codes\footcite{bosoniHowVerifyPrecision2024}}
     \end{column}
   \end{columns}
@@ -404,6 +404,36 @@
   \end{center}
 \end{frame}
 
+% Slide The full pipeline
+\begin{frame}
+  \frametitle{Electronic structure learning}
+  \framesubtitle{as integrated, high-level multiscale workflows}
+  % \framesubtitle{\href{https://go.fzj.de/wasmer}{go.fzj.de/wasmer}}
+  \vspace*{0em}
+
+  \includegraphics[width=1.0\textwidth]{../resources/fig/presentation-2023-02/atomistic-ml/classification-of-atomistic-ml_presentation-2023-02_02-emph-both_ktikz.pdf}
+
+  \vspace*{2em}
+  \begin{columns}[t]
+    \hspace{1em}
+    \begin{column}{0.6\linewidth}
+      \begin{center}
+        Electronic structure learning
+
+        for fast SCF convergence
+      \end{center}
+    \end{column}
+    \vrule{}
+    \hspace{1em}
+    \begin{column}{0.39\linewidth}
+      \begin{center}
+        Magnetic property prediction
+
+        for spin dynamics simulation
+      \end{center}
+    \end{column}
+  \end{columns}
+\end{frame}
 
 
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presentation/mainmatter/vimp-prediction.tex

 \section{Electronic structure learning}
 \label{sec:ml-esm}
 
+% Slide dataset generation (single-impurity-database)
+\begin{frame}[plain]
+  \frametitle{Data generation}
+  \framesubtitle{with \logoAiida -KKR}
+  % frametitle notes: Vimp-prediction qnd
+
+  \begin{columns}[c]
+    \begin{column}{0.45\linewidth}
+      {\small
+        \textbf{Data} 10'000 impurity embeddings into elemental crystals\vspace{0.5em}
+
+      \textbf{Target} Electron potential difference \(\Delta
+      V_{imp}(\vec{r})\)  \vspace{0.5em}
+      }
+
+      \includegraphics[width=1.0\linewidth]{../resources/fig/aiida-kkr-ml/da/conv_heatmap_scale-factor_count_linscale_annot.pdf}%
+
+      \begin{center}
+        {\footnotesize \textcolor{fzjgray50}{Dataset map. Rows: Element of host crystal,
+            columns: impurity atom, color: num. calculations.}}
+      \end{center}
+    \end{column}
+
+    \begin{column}{0.55\linewidth}
+      \vspace*{-2em}
+      \begin{columns}
+        \begin{column}{0.25\linewidth}
+          \hspace*{2.0em}
+          % \begin{center}
+            \includegraphics[width=1.0\linewidth]{../resources/fig/theo/kkr-impurity-region.png}%
+          % \end{center}
+        \end{column}
+        \begin{column}{0.75\linewidth}
+          \hspace*{2.5em}
+          % \begin{center}
+            \includegraphics[width=0.75\textwidth]{../resources/fig/jukkr/kkr-scf/kkr-scf_with-description.pdf}
+          % \end{center}
+        \end{column}
+      \end{columns}
+
+
+      \hspace*{0.0em}
+      \includegraphics[width=1.0\linewidth]{../resources/fig/aiida-kkr-ml/da/potential_Hg_sf-1.0_logy-False_absval-False_zoom.png}
+
+      \hspace*{0.0em}
+      \includegraphics[width=1.0\linewidth]{../resources/fig/aiida-kkr-ml/da/potential_Hg_sf-1.0_logy-True.png}
+
+      % \hspace*{-0.0em}
+      \begin{center}
+        {\footnotesize \textcolor{fzjgray50}{Spherical impurity potentials in first Voronoi cell of \ce{Hg}:\ce{X}
+        embeddings,\\left upper to bottom right: \(V\), \(V\!-\!V^0\), \(|V|\), \(|V\!-\!V^0|\).}}
+      \end{center}
+    \end{column}
+  \end{columns}
+\end{frame}
+
+
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