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

notes/speaking-notes.org

@@ -9,3 +9,174 @@
 :PROPERTIES:
 :CUSTOM_ID: h-7B7128EA-13A8-4FF0-84CF-549447EC8171
 :END:
+* Description
+:PROPERTIES:
+:CUSTOM_ID: h-602E1D31-A2D3-4B9A-9EA8-B5E9D6419FA1
+:END:
+Version without outline slides.
+* Frontmatter
+:PROPERTIES:
+:CUSTOM_ID: h-F32D6989-5008-4CF3-8A5D-F2D022D3E4CA
+:END:
+** Titlepage
+:PROPERTIES:
+:CUSTOM_ID: h-BF84C766-D555-449F-B4F6-D105295EBF04
+:END:
+- present yourself
+  - hi, i am m NAME
+  - i am a PhD student at GROUP
+  - with my PIs NAMES
+  - i will talk about TITLE
+    - about quantum materials simulation, and how we can and why we should
+      evolve it from physics-based to hybrid physics/AI
+- transition
+  - I want to tell you about what led me to this position, from all the way back
+    to the beginning
+* Section Introduction
+:PROPERTIES:
+:CUSTOM_ID: h-72BEA910-E782-4C30-BA16-30926118C6DD
+:END:
+** Slide Opening - The most important problem
+:PROPERTIES:
+:CUSTOM_ID: h-6692570A-0692-4F12-BACD-1D370E039054
+:END:
+- [click slowly 2x, pause]
+- Nearly ten years ago, as a freshman, I looked for the most important problem
+  to solve, right now
+** Slide Anthropocene 1
+:PROPERTIES:
+:CUSTOM_ID: h-9CEEE152-8AC6-49B1-8779-ABED3C27AF2A
+:END:
+- [click slowly until "socio-economic trends", pause]
+- I realized that we live in a remarkable age. Industrialization. Health,
+  mobility, information have never been as good and available.
+** Slide Anthropocene 2
+:PROPERTIES:
+:CUSTOM_ID: h-B7ED0439-A6DB-440F-AB2C-84835947A1C2
+:END:
+- [click]
+- But the ecological outlook for the future has never looked as bleak.
+- Civilization has developed in a relatively stable climactic era, our systems
+  are tuned to it. Though we now they existed, we as civilization have never
+  lived through them.
+** Slide Carbon Duration
+:PROPERTIES:
+:CUSTOM_ID: h-04FE5F20-B349-40E3-B487-A99D1C1BF486
+:END:
+- [click until "how long will the change last?"]
+- So how long will this period of change last?
+- Roughly 2'000 years. Until CO2 has mixed with the ocean and starts turning
+  into calcium carbonate. So as long as modern civilization.
+- I heard this saying once. "If cancer is not solved in our lifetime, the world
+  will stay the same, unfortunate as it is. If *this* problem [point to screen]
+  is not solved in our lifetime, the world will become a different place."
+** Slide Energy mix
+:PROPERTIES:
+:CUSTOM_ID: h-6BA2E7E2-3D8B-4B1E-9A74-A1E883017E66
+:END:
+- [click until "we are 20 percent done"]
+- So, how far are we with solving this problem? About 20 percent. Despite all
+  efforts, 80 percent of our energy mix remains fossil fuel based. We are too
+  slow.
+- So, the climate challenge is actually an energy challenge.
+** Slide IT energy use 1
+:PROPERTIES:
+:CUSTOM_ID: h-859A2588-1587-4FBE-B507-1A77180AC7FC
+:END:
+- [click until "Example: The Energy Challenge in IT"]
+- Let's look at one sector as an example. IT.
+- Computing power use is growing faster than total power consumption use. That's
+  a problem.
+- [click to "Notable AI Models"]
+- It gets worse with the advent of the deep learning era. Those models are too
+  power-hungry.
+- [click until "A disruptive technology"]
+- You can only do so much to make existing semiconductor technology more
+  energy-efficient. A truly *disruptive* change would be if you change how
+  computing is done altogether, with quantum materials.
+- This is a diverse class of materials that exhibit purely quantum properties at
+  a macroscopic scale and thus allows to use these properties technologically.
+  Devices built with them could scale with respect to size, speed and energy use
+  orders of magnitude better than what we have now.
+- Here are two examples from my research group. On the left are skyrmions,
+  little movable knots or swirling patterns of atomic spins.
+- On the right MZMs, another kind of quasiparticle that could be used for
+  fault-tolerant quantum computing.
+- [click]
+- So, we could say that the energy challenge is to a considerable part actually
+  a challenge for new and better materials
+** Slide materials development duration
+:PROPERTIES:
+:CUSTOM_ID: h-1C329023-C009-433B-BFC2-1F068FECC703
+:END:
+- The problem is that it is actually very hard to find an develop a new
+  material. Just look at this list.
+- This pace of progress is too slow for what we are facing now
+** Slide 5th paradigm
+:PROPERTIES:
+:CUSTOM_ID: h-CBDCE4FE-A071-4AC2-AC4B-298DCF4153A5
+:END:
+- [click]
+- How do we accelerate materials discovery? With new scientific paradigms.
+- With simulation, we can do high-througput screening of thousands of materials.
+  and build databases. Moreover, unlike experimental data, this data is
+  perfectly labeled and only limited by our compute budget, so perfect
+  conditions for training machine learning models to assist or replace
+  simulation.
+** Slide First Principles WFT and DFT
+:PROPERTIES:
+:CUSTOM_ID: h-1D615C26-CF68-45DB-82C5-64C5B19C82B7
+:END:
+- [click to "First-principles"]
+- Such "First-principles" simulation methods are what we call methods that work
+  without empirical assumptions, based on quantum mechanics alone.
+- Density functional theory is such a method. It is a practically useful
+  approximation of the Schrödinger equation and allows to calculate any propetry
+  of a material or molecule based on its structure alone.
+- Before LLMs came along, it occupied the largest share of supercomputers
+  worldwide. And even with that, it cannot even scratch the surface of of the
+  traversable materials space due to its scaling.
+** Slide Industry research
+:PROPERTIES:
+:CUSTOM_ID: h-3D94E213-AEDD-449F-BCF3-B707FA6155EF
+:END:
+- [click]
+- So it is unsurprising that the big artificial intelligence players are coming
+  into this field.
+- Since only last year, Google, Microsoft, Meta and Asian companies have
+  published large models that disruptively accelerate materials discovery, they
+  say
+- So, AI to the rescue
+- Let me point out a conundrum here. I said computing has a power poroblem, and
+  I propose to solve it with more computing. Then I said that AI makes it worse,
+  and I propose to solve it with more AI. But, if we use this for enabling a
+  distruptive technology like quantum materials, then it changes the game.
+  Potentially for all materials and thus all energy technologies. And hopefully,
+  in time.
+- So, happy end?
+** Slide All-electron DFT, JuDFT
+:PROPERTIES:
+:CUSTOM_ID: h-550966D8-BF7E-424B-AD7F-CA889F2D8A07
+:END:
+- [click]
+- Note quite. These big corporate models are rather coarse-grained.
+- Quantum materials require super-high accuracy to meV and lower
+- All-electron DFT can do that. There are only a handful, and two of them are
+  developed at Jülich in our group over four decades
+- Integrated with in-house multiscale and HT workflow engines (Spirit, AiiDA)
+- Below an example of the accuracy of our code compared to other popular DFT
+  codes
+** Slide The full pipeline
+:PROPERTIES:
+:CUSTOM_ID: h-F5656E5A-0C18-4FE7-8290-7A92F916109A
+:END:
+- [click]
+- We arrive at our proposed hybrid physics/AI pipeline. I am building models
+  that learn to emulate our JuDFT codes.
+- That boils down to engineering or learning representations of the atomic
+  structure that preserve the symmetries of their related properties, which can
+  have any dimensionality.
+- We reuse these predictions as better initial guesses for faster convergence of
+  our DFT codes
+- And as secondary property predictors to also accelerate multiscale simulation
+  like spin dynamics (like those skyrmions)

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

resources @ 335285a3

-Subproject commit 459b80f663e7342591a353162ff94a8fac19f643
+Subproject commit 335285a3fe0ece5565c45c235b15852ab7d0b139