Targeting chemical accuracy with quantum Monte Carlo on LUMI
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QMC Hands-on Workshop: January 26 - 31, 2022
General information
- TREX: https://www.trex-coe.eu/
- ENCCS: https://enccs.se/
- LUMI: https://www.lumi-supercomputer.eu/
- This hackMD: https://hackmd.io/@enccs/trex-qmc-jan2023
- Archive hackMD: https://hackmd.io/@enccs/Sk8ZZbW3i
- Lesson material: https://trex-coe.github.io/school-ncc-2023/
- Workshop feedback form: https://events.prace-ri.eu/event/1471/surveys/1054
- Workshop will be recorded. Edited recordings will be linked from enccs.se/lessons
Instructors and helpers
- Claudia Filippi, University of Twente
- Anthony Scemama, Université Paul Sabatier Toulouse III
- Ravindra Shinde, University of Twente
- Stuart Shepard, University of Twente
- Edgar Landinez Borda, University of Twente
- Victor Azizi, Netherlands eScience Center
- Qiang Li, ENCCS
- Thor Wikfeldt, ENCCS
Presentations
Hands-on
- Job script examples
- Introduction to Quantum Package
- Introduction to CHAMP
- Ground state QMC calculations
- Excited state calculations
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