introduction done

notes/hdslee-retreat-talk-notes.org

@@ -18,7 +18,7 @@
   - [[#event-info][Event info]]
   - [[#workflow][Workflow]]
   - [[#slides-templates][Slides templates]]
-  - [[#checklists-07][Checklists]]
+  - [[#checklists-27][Checklists]]
 - [[#slides][Slides]]
 - [[#journal][Journal]]
   - [[#initial-draft][Initial draft]]
@@ -103,23 +103,23 @@ There is a 2023 slide template for PowerPoint in the HDSLEE sciebo folder.
 Probably, the LaTeX version should be updated to that.
 
 - Retreat 2024 slides template ppt. [[https://fz-juelich.sciebo.de/apps/files/?dir=/HDS-LEE%20PhD%20Students/Presentation%20slides%20of%20the%20events/Retreat%202024/Talks&fileid=1451917185][URL]].
-** Checklists [0/7]
+** Checklists [2/7]
 :PROPERTIES:
 :CUSTOM_ID: h-2E64B36D-89F7-489B-BBFA-37AE2EC0B74E
 :END:
-- [ ] Section Frontmatter
-  - [ ] titlepage
-  - [ ] slides repo
-  - [ ] outline
-- [ ] Section Introduction
-  - [ ] the most important problem
-  - [ ] Corporate research AI4Science
-  - [ ] WFT and DFT
-  - [ ] 5th paradigm
-  - [ ] Quantum materials
-  - [ ] JuDFT
-  - [ ] AiiDA
-  - [ ] The full pipeline
+- [X] Section Frontmatter
+  - [X] titlepage
+  - [X] slides repo
+  - [X] outline
+- [X] Section Introduction
+  - [X] the most important problem
+  - [X] Corporate research AI4Science
+  - [X] WFT and DFT
+  - [X] 5th paradigm
+  - [X] Quantum materials
+  - [X] JuDFT
+  - [X] AiiDA
+  - [X] The full pipeline
 - [ ] Section Machine learning exchange interactions
   - [ ] AiiDA workflows
   - [ ] results Jijs

presentation/mainmatter/introduction.tex

 \section{The most important problem}
 \label{sec:intro}
 
+% Slide Opening - The most important problem
 \begin{frame}[c,plain]
         % \frametitle{}
         \begin{center}
           {\Huge \textcolor{fzjblue}{What is the most important problem right
-              now?}}
+              now?*}}
+
+          \vspace*{2em}
+          \uncover<2->{{\scriptsize *imho}}
         \end{center}
 \end{frame}
 
@@ -109,7 +113,10 @@
       \end{center}
     \end{column}
     \begin{column}{0.25\linewidth}
-      Computing power trends in relation to global power consumption 2010 to 2030.
+      Computing power trends in relation to global power consumption 2010 to
+      2030.
+
+      The share rises from 5 to 15 \% from 2010 to 2030
       \footcite{andraeHypothesesPrimaryEnergy2020}.
     \end{column}
   \end{columns}
@@ -249,8 +256,6 @@
   \end{columns}
 \end{frame}
 
-
-
 % Slide The most important problem 8 Is not fast enough alone
 \begin{frame}%[c,plain]
   \frametitle{The most important problem}
@@ -258,6 +263,17 @@
   \includegraphics[width=1.0\textwidth]{../resources/fig/presentation-2024-09/the-most-important-problem/mip-8.pdf}
 \end{frame}
 
+
+% Slide Industry research
+\begin{frame}[c,plain]
+  \frametitle{\enquote{Big AI} has joined the game}
+  % \framesubtitle{}
+  \vspace*{0em}
+  \hspace*{-2em}
+  \includegraphics[width=1.2\textwidth]{../resources/fig/presentation-2024-09/industry-research/6-entries.pdf}%
+\end{frame}
+
+
 % Slide The most important problem 9 AI to the rescue!
 \begin{frame}%[c,plain]
   \frametitle{The most important problem}
@@ -266,6 +282,89 @@
 \end{frame}
 
 
+% Slide All-electron DFT, JuDFT
+\begin{frame}[c,plain]
+  \frametitle{All-electron DFT is the gold standard}
+  \framesubtitle{A frontier for electronic structure machine learning, developed
+  in Jülich}
+  \vspace*{-1em}
+
+  % bottom. JuDFT codes
+  \begin{center}
+    % {\small \textbf{\color{fzjblue}{Code development}}}
+
+    \begin{columns}[t]
+      \begin{column}{0.20\linewidth}
+        \hspace*{2em}
+        \vspace*{1.0em}
+        \includegraphics[width=0.5\textwidth]{../resources/fig/logos/juDFT/FLEUR/fleur-cropped-no-url.png}%
+      \end{column}
+      \begin{column}{0.20\linewidth}
+        \hspace*{0em}
+        \vspace*{-3.0em}
+\includegraphics[width=0.75\textwidth]{../resources/fig/logos/juDFT/JuKKR/jukkr-cropped.png}%
+      \end{column}
+      \begin{column}{0.20\linewidth}
+        \hspace*{0em}
+        \vspace*{-3.0em}
+\includegraphics[width=0.75\textwidth]{../resources/fig/logos/juDFT/Spirit/spirit-original-with-text.png}%
+      \end{column}
+      \begin{column}{0.20\linewidth}
+        \hspace*{0em}
+        \vspace*{-3.0em}
+        \includegraphics[width=0.75\textwidth]{../resources/fig/logos/aiida/aiida.png}%
+      \end{column}
+    \end{columns}
+
+    \vspace*{1em}
+    {\large \href{http://judft.de}{judft.de} \quad \textbf{//} \quad \faGithub{} \href{https://github.com/JuDFTteam}{JuDFTteam}}
+  \end{center}
+
+  % \vspace*{1em}\hrule{}\vspace*{0em}
+  \vspace*{1em}
+
+  \begin{columns}[c]
+    \begin{column}{0.8\linewidth}
+      \begin{center}
+        \includegraphics[width=1.0\textwidth]{../resources/fig/external/papers/bosoniHowVerifyPrecision2024/fig4-clip2.pdf}%
+      \end{center}
+    \end{column}
+    \begin{column}{0.2\linewidth}
+      {\small Discrepancy of the equilibrium volume \(V_0\), the bulk modulus \(B_0\)
+      across popular DFT codes\footcite{bosoniHowVerifyPrecision2024}}
+    \end{column}
+  \end{columns}
+\end{frame}
+
+% Slide The full pipeline
+\begin{frame}
+  \frametitle{The full proposed hybrid pipeline}
+  % \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}
 
 
 

presentation/mainmatter/jij-prediction.tex

+\section{Machine learning magnetic exchange interactions}
+\label{sec:ml-exc-inter}
+
+\begin{frame}
+  \frametitle{TODO}
+
+  \TODO{Add slides:}
+
+  \begin{itemize}
+  \item co-doping and vimp-prediction slides from july
+  \end{itemize}
+\end{frame}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:

presentation/mainmatter/outlook.tex

+\section{Outlook}
+\label{sec:outlook}
+
+\begin{frame}
+  \frametitle{TODO}
+
+  \TODO{Add slides:}
+
+  \begin{itemize}
+  \item deep spin models HIDA
+  \item best-of-aml list DAEMON
+  \end{itemize}
+\end{frame}
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:

presentation/mainmatter/vimp-prediction.tex

+\section{Electronic structure learning}
+\label{sec:ml-fpo}
+
+\begin{frame}
+  \frametitle{TODO}
+
+  \TODO{Add slides:}
+
+  \begin{itemize}
+  \item KKR-JLCDM framework theory
+  \item some new potential plots 1D 3D
+  \end{itemize}
+\end{frame}
+
+
+%%% Local Variables:
+%%% mode: latex
+%%% TeX-master: "../presentation"
+%%% mode: flyspell
+%%% ispell-local-dictionary: "english"
+%%% End:

presentation/presentation.tex

@@ -165,19 +165,23 @@
 % \input{frontmatter/slides-repo}
 
 % slide outline % Section frontmatter
-% \AtBeginSection[]{}             % prevent TOC being printed before every section (default)
-\begin{frame}[t]
-  \frametitle{Outline}
-  \tableofcontents
-\end{frame}
+\AtBeginSection[]{}             % prevent TOC being printed before every section (default)
+                                % this effectively disables the outline
+% % Manual outline at start of talk, optional
+% \begin{frame}[t]
+%   \frametitle{Outline}
+%   \tableofcontents
+% \end{frame}
 
 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 % MAINMATTER
 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 \input{mainmatter/introduction}
-% \input{mainmatter/kkr-theory}
-% \input{mainmatter/kkr-jlcdm}
+\input{mainmatter/jij-prediction}
+\input{mainmatter/vimp-prediction}
+\input{mainmatter/outlook}
+
 
 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 % BACKMATTER
@@ -192,3 +196,8 @@
 %%% mode: latex
 %%% TeX-master: t
 %%% End:
+
+
+% exch spirit jukkr
+% slide numbers
+% kkr fleur identical accuracy