From ca2abe6af3ab44ff875f020428ec82b99761521c Mon Sep 17 00:00:00 2001
From: johannes wasmer <johannes.wasmer@gmail.com>
Date: Mon, 10 Feb 2025 14:06:31 +0100
Subject: [PATCH] add notes
---
README.org | 2 +-
notes/hzdr-casus-talk-notes.org | 84 +++++++++++++++++++++++++++++++++
notes/speaking-notes.org | 71 ++++++++++++++++++++++++++++
3 files changed, 156 insertions(+), 1 deletion(-)
create mode 100644 notes/hzdr-casus-talk-notes.org
create mode 100644 notes/speaking-notes.org
diff --git a/README.org b/README.org
index f0f25f0..5357554 100644
--- a/README.org
+++ b/README.org
@@ -7,4 +7,4 @@ Design ([[https://sites.google.com/view/mlmd][URL]]) group's group meeting, abou
[[file:notes/speaking-notes.org][Speaking notes]].
-[[file:notes/tcd-spincomp-talk-notes.org][Development notes]].
+[[file:notes/hzdr-casus-talk-notes.org][Development notes]].
diff --git a/notes/hzdr-casus-talk-notes.org b/notes/hzdr-casus-talk-notes.org
new file mode 100644
index 0000000..21c5181
--- /dev/null
+++ b/notes/hzdr-casus-talk-notes.org
@@ -0,0 +1,84 @@
+#+SETUPFILE: ../.config.org
+#+TITLE: hzdr-casus-talk-notes
+#+SUBTITLE:
+#+DATE: <2025-02-12 Wed>
+# #+DATE: \today
+#+ARCHIVE: hzdr-casus-talk-notes_archive.org::
+#+OPTIONS: auto-id:t
+* [[file:../README.org][Up]]
+:PROPERTIES:
+:CUSTOM_ID: h-C12524E0-E382-424C-82A8-32A0BF35515F
+:END:
+* Table of Contents :TOC_2_gh:noexport:
+:PROPERTIES:
+:CUSTOM_ID: h-DD4E3FD2-8C0E-45B7-906C-40BFA2009380
+:END:
+- [[#up][Up]]
+- [[#project-management][Project management]]
+ - [[#event-info][Event info]]
+ - [[#workflow][Workflow]]
+- [[#checklists-77][Checklists]]
+- [[#slides][Slides]]
+- [[#brainstorming][Brainstorming]]
+- [[#outline][Outline]]
+- [[#journal][Journal]]
+- [[#research][Research]]
+
+* Project management
+:PROPERTIES:
+:CUSTOM_ID: h-8F42795C-CEC0-4CC8-A990-029071871CCE
+:END:
+** Event info
+:PROPERTIES:
+:CUSTOM_ID: h-E109AFE0-6D92-4F82-91C6-C2EC775FFE31
+:END:
+- Talk time: ca. 15-40 minutes, 15-20 minutes discussion
+- Audience size: hzdr-casus mlmd group, ca. 5
+- Audience type: atomistic ML & DFT experts
+** Workflow
+:PROPERTIES:
+:CUSTOM_ID: h-6C82D1B6-ADE3-4498-B959-0663407621BD
+:END:
+Only 20 hours time to prepare. Wing it.
+* Checklists [7/7]
+:PROPERTIES:
+:CUSTOM_ID: h-91D149C8-B1AF-4103-A829-CF9AA92A88D5
+:END:
+* Slides
+:PROPERTIES:
+:CUSTOM_ID: h-71C56994-C3B6-4CB8-8034-DD47190F5F79
+:END:
+General ideas of slide arrangement per section. Intro to group and reason of
+collaboration, magnetic TIs and database, intro to KKR method, development of
+KKR-JLCDM.
+
+| No | Section | Title | Intent |
+|----+--------------+--------------------------+---------------------|
+| -2 | frontmatter | titlepage | |
+| -1 | frontmatter | slides repo | |
+| 0 | frontmatter | outline | |
+|----+--------------+--------------------------+---------------------|
+| | introduction | My research organization | Helmholtz, FZJ |
+| | introduction | My research group | QTM, Mat4QIT, JuDFT |
+|----+--------------+--------------------------+---------------------|
+| | | | |
+|----+--------------+--------------------------+---------------------|
+| | discussion | | |
+* Brainstorming
+:PROPERTIES:
+:CUSTOM_ID: h-A8352650-DB37-4D7C-BD2E-54368A0369D7
+:END:
+- Idea. Stitch together from talks 2024-07-22-talk-tcd-spincomp and
+ 2025-02-03-talk-daemon.
+* Outline
+:PROPERTIES:
+:CUSTOM_ID: h-C6BB914A-B2B7-44AA-A44D-60FFD7D9A34A
+:END:
+* Journal
+:PROPERTIES:
+:CUSTOM_ID: h-8F8D35DA-1C8B-40AD-A9C5-1B854DF69004
+:END:
+* Research
+:PROPERTIES:
+:CUSTOM_ID: h-766FE7B8-FDF7-4492-832D-5FE5FC98D35E
+:END:
diff --git a/notes/speaking-notes.org b/notes/speaking-notes.org
new file mode 100644
index 0000000..659229c
--- /dev/null
+++ b/notes/speaking-notes.org
@@ -0,0 +1,71 @@
+#+OPTIONS: auto-id:t
+* [[file:../README.org][Up]]
+:PROPERTIES:
+:CUSTOM_ID: h-626FBDAB-68CA-4981-9C1F-2E10BEDCD14A
+:END:
+* Introduction
+:PROPERTIES:
+:CUSTOM_ID: h-307B86F4-24F4-4387-9AE8-FE8D8E2FDAFA
+:END:
+* KKR introduction
+:PROPERTIES:
+:CUSTOM_ID: h-9E5F59BA-9F97-45B5-BEB8-F52226157FAC
+:END:
+- master-thesis speaking notes for this slide
+ - [[file:~/src/iffgit.fz-juelich.de/phd-project-wasmer/publishing/master-thesis/notes/speaking/MScThesis_Presentation_Speaking_Notes.org::#h-cb86fd2d-4acd-4934-a5dc-d54797fbc4b6][4 KKR-GF]]
+- KKR SCF cycle
+ - [[file:~/Desktop/Studium/Kurse_RWTH/DensityFunctionalTheory/20W/Lecture 17-20 Electronic Struct___eudopotential, PAW, FLAPW, KKR/Lecture20_KKRGF-Method.pdf][dft20 lecture 20 KKR]]
+ - p. 18
+ - 1) potential V -> solutions R, H
+ - from [[https://iffmd.fz-juelich.de/jAngJ9qIQgSwPObGOSU1dw#][iffMD KKRimp tutorial]]: this is the single-site problem
+ - from dft20 p.27: secular equation: local solution of TISE in each cell
+ with basis RL YL
+ - from [[https://iffmd.fz-juelich.de/jAngJ9qIQgSwPObGOSU1dw#][iffMD KKRimp tutorial]]: t = V + V G0 t = \int_V \sum_L J V R
+ - 2) Algebraic Dyson equation -> structural GF
+ - the ADE IS the SGF
+ - the SGF contains all possible scattering paths btw any two cells
+ - Sol found by Fourier transform (k-space), matrix inv, back-transform
+ (otherwise infinite sum)
+ - from msc2a. for KKRimp, one gets the impurity region block GII from
+ impurity SGF inversion in real space and discarding all blocks GRI,
+ GIR, GRR. Host G0 enters as a boundary condition but does not change.
+ - 3) GF = SiSca + Musca(structural GF)
+- From lit-rev - kkr.org
+ - [[file:~/src/iffgit.fz-juelich.de/phd-project-wasmer/learn/literature-review/notes/topics/kkr.org::#h-5A792112-F416-4096-8067-E61A5BC02A38][blugelDensityFunctionalTheory2006 - 6 The Green function method of Korringa, Kohn and Rostoker]]
+
+ #+begin_quote
+ In order to solve the Schrödinger equation, the scattering properties of each
+ scattering center (atom) are determined in a first step and described by a
+ scattering matrix, while the multiple-scattering by all atoms in the lattice
+ is determined in a second step by demanding that the incident wave at each
+ center is the sum of the outgoing waves from all other centers. In this way, a
+ separation between the potential and geometric properties is achieved.
+
+ A further significant development of the KKR scheme came when it was
+ reformulated as a KKR Green function method [75, 76]. By separating the
+ single-site scattering problem from the multiple-scattering effects, the
+ method is able to produce the crystal Green function efficiently by relating
+ it to the Green function of free space via the Dyson equation. In a second
+ step the crystal Green function can be used as a reference in order to
+ calculate the Green function of an impurity in the crystal [77], again via a
+ Dyson equation. This way of solving the impurity problem is extremely
+ efficient, avoiding the construction of huge supercells which are needed in
+ wavefunction methods.
+ #+end_quote
+- Observables and electron density
+ - from lit-rev - kkr.org
+ #+begin_quote
+ [...] charge density \(n(\bm{r})\) can be directly expressed by an energy integral
+ over the imaginary part of the Green function
+ #+end_quote
+ - from msc2a_theory
+ #+begin_quote
+ The integral sums over all occupied states up to the Fermi energy \(E_F\) at
+ zero absolute temperature
+ #+end_quote
+ - expensive energy integrals are calculated efficiently via contour integration
+ (less E points)
+- Some KKR applications besides impurity embeddings
+ - surfaces, layered systems, transport and spectroscopic properties,
+ linear-scaling DFT with accurate long-range interactions (KKRnano),
+ disordered systems (CPA), conventional superconductivity (BdG-DFT), etc.
--
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