KKR-JLCDM Collab Dublin Jülich ============================== ###### tags: `PGI-1`, `Trinity College Dublin`, `TCD`, `collaboration`, `2024`, `project`, `meeting`, `research visit`, `DFT`, `AI`, `ML`, `AI4Science`, `ML-FPO`, `KKR`, `JuKKR`, `AiiDA`, `AiiDA-KKR`, `KKR-JLCDM` # Description Project planning & documentation for collaboration between [Computational Spintronics group](https://www.spincomp.com/), Dublin, [Quantum Theory of Materials](https://www.fz-juelich.de/en/pgi/pgi-1) / [Mat4QIT](https://www.fz-juelich.de/en/pgi/pgi-1/research/materials-for-quantum-information-technology) group, Jülich, and [Bruno Focassio](https://github.com/bfocassio), São Paulo. Abbreviated as TCD = Dublin group, FZJ = Jülich group. Changelog: - 2024-06-12, Wasmer. Updated [project schedule](#Project-schedule) to final timeframe Jul 1 to Oct 31. - 2024-04-23, Wasmer. Updated [project schedule](#Project-schedule) to new timeframe 3 -> 4 months. - 2024-03-26, Wasmer. New top sections "2024", "2023". - 2023-04-13, Wasmer. Cleaned up document. - 2023-02-28, Wasmer. Created document. # Table of Contents [TOC] # Tools - [Online meeting room](https://iffvc.fz-juelich.de/rooms/eet-lm8-5fy-7va/join). - [Shared folder](https://iffcloud.fz-juelich.de/s/3wpCbX9crjcAZm7), read-only link. - WhatsApp group KKR+JLCDM - [JWasmer's personal collab journal](https://iffgit.fz-juelich.de/phd-project-wasmer/notes/public/-/blob/main/work/work-journal/themed/2023-03-15-collab-dublin-juelich/collab-dublin-juelich.org) # Project schedule Planned timeframe of visit: Monday, July 1, to October 31, 2024. ```mermaid gantt title Research Visit Schedule Wasmer @Sanvito Group dateFormat YYYY-MM-DD axisFormat %y/%m # %m-%d section Before Visit DAEMON application :done, a1, 2024-04-01, 21d Find apartment :done, a2, 2024-06-09, 3d Logistics :crit active, a3 2024-06-12, 16d section KKR Adaptation Visit start, setup : b1, 2024-07-01, 7d KKR potential : b2, 2024-07-08, 7d Code integration : b4, 2024-07-15, 17d section Evaluation Impurity datasets : c1, 2024-08-01, 14d Dataset extensions : c2, 2024-08-15, 12d DAEMON report :crit, c3, 2024-08-27, 4d Polish results : c4, 2024-09-01, 7d Vacation :done, c5, 2024-09-08, 7d Buffer : c6, 2024-09-16, 14d section Wrap up Buffer : d1, 2024-10-01, 13d Report & presentation : d2, 2024-10-14, 14d Departure week : d3, 2024-10-28, 3d ``` Schedule Annotations. - **<span style="color:red">**Critical work units**</span>** - **[DAEMON report](https://iffmd.fz-juelich.de/MyLEQ6D8TI-Hua43eP8eHw#)**. First month of visit is funded by [DAEMON COST STSM](https://cost-daemon.eu/?page_id=19). The funder requires short templated report within 30 days after end of STSM. For start July 1, the deadline is August 31. - **<span style="color:gray">**Breaks in the project schedule**</span>** - **[Psi-k ML-FPO workshop](https://www.cecam.org/workshop-details/1322)**. July 8-12 in Berlin. JW will attend remotely and give a talk. - Absence. Sep 9-16, six work days. Two days mandatory work at HOME institution, four days vacation. # Deliverables Project software by team members. - Patil U. The JL Descriptors. [JLDescriptors](https://github.com/StefanoSanvitoGroup/JLDescriptors) (private, WIP) - Wasmer J. The KKR-JLCDM implementation [vimp-prediction](https://iffgit.fz-juelich.de/phd-project-wasmer/projects/vimp-prediction) (WIP) - Focassio B. The original JLCDM implementation [MLDensity](https://github.com/StefanoSanvitoGroup/MLdensity) Project presentations by team members. - Wasmer J. [2023-02-24-research-visit-pitches](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2023-02-24-research-visit-pitches) - Rüßmann P. [Introduction to KKR](#Meeting-03-2023-04-27) - Domina M. [Introduction to JLCDM](#Meeting-04-2023-05-24) - Wasmer J. [2024-07-22-talk-tcd-spincomp](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2024-07-22-talk-tcd-spincomp) - Wasmer J. [2024-09-10-talk-hds-lee-retreat] # Meetings 2024 ## Meetings since July 2024 See the [code implementation journal](https://iffgit.fz-juelich.de/phd-project-wasmer/projects/vimp-prediction/-/blob/main/notes/journal.org?ref_type=heads). ## Meeting 05, 2024-03-27 **Agenda.** - [x] Recap deprecated [2023 proposal](#Project-schedule1) - [x] What has changed since 2023? - [x] Agree on new project plan - [x] Agree on new visit dates - [x] Discuss DAEMON application - [x] Discuss visit logistics **Attendees.** - [TCD](https://www.spincomp.com/). SSanvito, UPatil, MDomina. - [FZJ](https://www.fz-juelich.de/en/pgi/pgi-1/groups/materials-for-quantum-information-technology). SBluegel, PRuessmann, JWasmer. **Recap [2023](#2023)**. **What has changed since 2023?** **Possible project components.** - Multi-species extension $N_{\mathrm{species}} \in [5,30]$ - SS. Solved by now. Dataset-wise, to be tested. - Magnetism extension collinear, noco, SOC - SS. collinear. Done. Just train two models, spin up, spin down. To be tested. Noco. Formalism complete. Implementation no progress yet. - Code integration with [AiiDA-KKR](http://judft.de/) - Code integration with [AiiDA-FLEUR](http://judft.de/) - AiiDA plugin for JLCDM - Project documentation, report & talk - Publication In summary, aim for JLCDM-KKR integration and evaluation on existing datasets for the visit. The primary objectives (PO) / main selling points of the project for the research visit. - PO1. Extension of AI surrogates (JLCDM) of first-principles observables (FPO from DFT) towards all-electron treatment - PO2. Extension of JLCDM towards efficient treatment of defective systems (JuKKR impurity embedding) - PO3. Extension of JLCDM towards FAIR workflows (AiiDA) Secondary objectives (SO), either future or optional. - SO1. Towards interoperable formats for first-principles observables (FPOs) from different DFT methodologies (pseudopotential, all-electron, multiple scattering) and formats (VASP, SIESTA, JuKKR, FLEUR) for AI applications - SO2. Extension of AI surrogates of FPOs towards magnetism (non-collinear) - SO3. Extension of hybrid AI / physics solvers (JLCDM-KKR) towards active learning protocols (AiiDA workflow) However, in reality, the first, likeliest extension activity here is probably for PO1, training dataset extension or generation, in case the existing datasets do not turn out to be suitable. All other objectives, then, are really also secondary. SS mentioned that we expect that the collab will continue virtually, after the visit. Those secondary objectives will probably shift to that timeframe naturally. **New visit dates.** - JW. Earliest possible start June. Finish other project first by end of May. - TCD. Okay by us. - Funding for 3 months secured, possible 1-2 months extension via [DAEMON STSM](https://cost-daemon.eu/?page_id=198), requirements see below. - TCD. Okay by us. DAEMON application greenlit. **DAEMON application.** Info [DAEMON STSM Application](https://iffmd.fz-juelich.de/i5YAeShlTLGPyxigAF9biA#). Required: Letter of invitation & support from host and home supervisor. JW will provide templates to SS, SB via the above link. **Visit logistics.** Things to consider. - Contract host side. Contact Ms. Negro? - TCD. Yes, do. - Apartment search ideas. - JW. Airbnb in Dublin outskirts to lower prices, accept commute time up to ~120 min. Good idea? - TCD. Aim for good train connection [Dublin trains](https://www.dublinpublictransport.ie/dublin-trains). Best are spots connected to DART along the coastline. [CRANN](https://maps.app.goo.gl/HNmXJKWoQ3brDr4x5) train stations are Pearse (DART) and Trinity (Luas). - TCD. Jun-Aug most students are on leave (refs [tcd1](https://www.tcd.ie/calendar/), [casa1](https://casa.education/dublin/academics/academic-calendar), [wiki1](https://en.wikipedia.org/wiki/Legal_year)). Good chance to find sth for sublease in center. Where to look though? # 2023 The 2023 data is deprecated in favor of 2024. ## Project schedule Deprecated 2023 schedule. See [2024 schedule](#Project-schedule) instead. ```mermaid gantt title Research Visit Schedule Wasmer @Sanvito Group dateFormat YYYY-MM-DD axisFormat %y/%m # %m-%d section Before the Visit Theory sessions :a1, 2023-04-01, 30d Code sessions :a2, 2023-05-01, 31d Organizational matters :a3, 2023-06-01, 61d Data generation :a4, 2023-07-01, 62d section Start visit, KKR integration Integration :b1, 2023-09-01, 30d Evaluation :b2, 2023-10-01, 31d section Magnetism extension Integration :c1, 2023-11-01, 30d Evaluation :c2, 2023-12-01, 31d section Multi-species extension Integration :d1, 2024-01-01, 31d Evaluation :d2, 2024-02-01, 29d section Buffer month Option :e1, 2024-03-01, 31d section Wrap-up Finish work :f1, 2024-04-01, 14d Report & talk :f2, 2024-04-08, 21d section End of Visit Homecoming :g1, 2024-05-01, 1d ``` Older versions. - [Project schedule, version 2023-03](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2023-03-15-daad-application/-/blob/main/research-visit-schedule/main.pdf). Version for JWasmer's research visit application to the funding agency. Accompanying documents: [Project outline](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2023-03-15-daad-application/-/blob/main/project-outline/main.pdf) of JWasmer's PhD project, relation to *this* collaboration see p. 4-5. ## Meetings 2023 ### Email correspondence, 2023-07 Johannes informed both sides that the DAAD scholarship application was sadly rejected (1:3 acceptance rate). The planned research visit Sep '23 to May '24 would not go down as planned. We remained with continuing the collaboration as planned, but online only. In the meantime, Johannes will continue to look for funding sources for a shorter visit within the originally planned visit period Sep-May, say three intead of eight months. ### Meeting 04, 2023-05-24 **Agenda.** Theory session, presentation and discussion. Topic: Jacobi-Legendre Charge Density Models (JLCDMs). Speaker: Michelangelo Domina, Trinity College Dublin. **Attendees.** SSanvito, SBluegel, UPatil, PRuessmann, MDomina, BFocassio, JWasmer, FZJ guests. **Meeting materials.** - [Recording](http://iffvc.fz-juelich.de/playback/presentation/2.3/b9b8c6786b180e3d2e05d5974f5d17f7b9a990a2-1684929152955). - [Slides](https://iffcloud.fz-juelich.de/s/CoCBxzB8wB3NJes). **References.** Papers. - [Focassio2023](https://doi.org/10.1038/s41524-023-01053-0). JLCDM. - [Domina2022](https://doi.org/10.48550/arXiv.2208.10292). Jacobi-Legendre potentials. Software. - [MLDensity](https://github.com/StefanoSanvitoGroup/MLdensity). - [MLDensity Tutorial](https://github.com/bfocassio/MLDensity_tutorial). Videos. ### Meeting 03, 2023-04-27 **Agenda.** Theory session, presentation and discussion. Topic: Introduction to the KKR method and the JuKKR code. Speaker: Dr. Philipp Rüßmann, University of Würzburg and FZ Jülich. **Attendees.** UPatil, PRuessmann, MDomina, BFocassio, JWasmer, TCD guests. **Meeting materials.** - [Recording](http://iffvc.fz-juelich.de/playback/presentation/2.3/b9b8c6786b180e3d2e05d5974f5d17f7b9a990a2-1682599895649). - [Slides](https://iffcloud.fz-juelich.de/s/LNmMrKw7KSH86Kd). **References.** Papers. - [Mavropoulos2006](https://juser.fz-juelich.de/record/50027/files/FZJ-2014-02214.pdf?version=1). KKR-GF theory intro. - [Ruessmann2021](https://www.nature.com/articles/s41524-020-00482-5). AiiDA-KKR, impurity embeddings. - [Ruessmann2022](https://www.frontiersin.org/articles/10.3389/fmats.2022.825043). AiiDA-Spirit, spin dynamics. Software. - [JuKKR Codes](https://jukkr.fz-juelich.de/). Videos. - [YouTube - AiiDA-KKR](https://www.youtube.com/watch?v=ccmEWKgVfVc). Impurity embeddings without supercells. - [YouTube - AiiDA-Spirit](https://www.youtube.com/watch?v=38C9enLB0bQ). DFT + spin dynamics. ### Meeting 02, 2023-02-28 **Agenda.** - Research visit project schedule / plan / timetable. - Pre-visit preparatory work. - For application proposal: Project timeframe, content. - Preparatory work, collab. **Attendees.** - [TCD](https://www.spincomp.com/): UPatil, MDomina, BFocassio, MCobelli. - [FZJ](https://www.fz-juelich.de/en/pgi/pgi-1/groups/materials-for-quantum-information-technology) JWasmer . (PRuessmann vacation). **Summary.** - Timeframe: 6-8 months, Better 8. earliest start August. - TCD JLCDM general direction: - ML model: JL -> JLCDM -> equivariant (for VASP pseudopotentials) -> tensor fields - magnetism: CD -> collinear -> nonco. TCD will have reached VASP noco probably by august - systems: towards binary systems, ternaries, eventually perovskites - Research visit project, visitor's possible topics: - KKR + JLCDM -> CD/potential -> collinear -> noco - extend to multi-species: alchemical basis, system of models, database generation - AiiDA + JLCDM (VASP, KKR) - extend to FLAPW / FLEUR CD - TCD is interested in constrained DFT (FLEUR, KKR). **References.** Papers. - [Focassio2023](https://arxiv.org/abs/2301.13550) JLCDM (preprint version) - [Domina2022b](https://arxiv.org/abs/2208.10292) JLP - [Domina2022a](https://arxiv.org/abs/2202.13773) spin-MLIP - [Cobelli2022](https://arxiv.org/abs/2201.11591) invertible reps Software. - [VASP](https://vasp.at/) (PAW) - [JuDFT codes](http://judft.de/) FLEUR (FLAPW), JuKKR (KKR) - [JuDFT AiiDA plugins](https://github.com/JuDFTteam) ### Meeting 01, 2023-02-24 **Agenda.** - Preliminary discussion of research visit JWasmer @ Sanvito group, & collaboration on Jacobi-Legendre charge density models (JLCDMs). **Attendees.** SSanvito, SBluegel, UPatil, PRuessmann, MDomina, JWasmer. - [TCD](https://www.spincomp.com/): SSanvito, MDomina, UPatil. - [FZJ](https://www.fz-juelich.de/en/pgi/pgi-1/groups/materials-for-quantum-information-technology) SBluegel, PRuessmann, JWasmer. **Summary.** - JWasmer presented [Project pitch slides](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/research-visit-pitches-2023/-/blob/main/presentation/presentation-tcd-spincomp.pdf), and proposed a research visit to Prof. Sanvito's group for several months in 2023/24, funded . - SSanvito allowed the research visit. - Possible project direction discussion. **References.** Papers. - [Focassio2023](https://arxiv.org/abs/2301.13550) JLCDM Software. - [JuDFT codes](http://judft.de/) FLEUR (FLAPW), JuKKR (KKR) Research visit. - [Project description](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/2023-03-15-daad-application) for the funding agency, dated 2023-03 - [Project pitch](https://iffgit.fz-juelich.de/phd-project-wasmer/presentations/research-visit-pitches-2023/-/blob/main/presentation/presentation-tcd-spincomp.pdf) to the host group, dated 2023-02 - [Scholarship program](https://www2.daad.de/ausland/studieren/stipendium/de/70-stipendien-finden-und-bewerben/?target=40&status=4&subjectGrps=&daad=&q=&page=1&detail=57556279) of the German Academic Exchange Service (DAAD). This would be used to fund the resarch visit. - For JWasmer: [Scholarship application status](https://funding.meindaad.de).