From 1e6a0146259430a5256c707b3534d30b839278d9 Mon Sep 17 00:00:00 2001
From: johannes wasmer <johannes.wasmer@gmail.com>
Date: Wed, 5 Feb 2025 09:22:07 +0100
Subject: [PATCH] slide KKR potential finished
---
presentation/mainmatter/vimp-prediction.tex | 49 ++++++++++++++++++-
.../radial-mesh-example-bcc-Fe.pdf | 3 ++
.../voronoi-cell-with-rws-rmt.pdf | 3 ++
3 files changed, 54 insertions(+), 1 deletion(-)
create mode 100644 resources-local/kkr-potential/radial-mesh-example-bcc-Fe.pdf
create mode 100644 resources-local/kkr-potential/voronoi-cell-with-rws-rmt.pdf
diff --git a/presentation/mainmatter/vimp-prediction.tex b/presentation/mainmatter/vimp-prediction.tex
index 28686db..c9c07bf 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 0000000..745782e
--- /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 0000000..29dab7c
--- /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
--
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