diff --git a/README.org b/README.org index f0f25f0731e90cd134be611e6b00d4f3a19c78de..53575547f216ae28e8fe7bbfed42689cb3875eee 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 0000000000000000000000000000000000000000..21c51818390ac7202a81dcb4f5b53b37acf250e0 --- /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 0000000000000000000000000000000000000000..659229c511787e82f267f3e0890b70c419c380f8 --- /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.