Electronic Structure Reading Group: Moreau-Yosida regularisation meets DFTK: How to do Kohn-Sham forward and inverse

Event details
Date | 24.02.2025 |
Hour | 16:00 › 17:30 |
Speaker | Michael Herbst |
Location | |
Category | Conferences - Seminars |
Event Language | English |
In this hands-on presentation I will present the density-functional toolkit (DFTK, https://dftk.org/) an accessible toolbox for numerical simulations based on Kohn-Sham density functional theory. I will give an overview of its general capabilities (1D models, parallelisation, integration with materials modelling environments) and present on our recent addition, an inverse KS scheme based on the Moreau-Yosida-regularised formulation of DFT.
Herbst, M.F., Bakkestuen, V.H. and Laestadius, A., 2024. Kohn-Sham inversion with mathematical guarantees. arXiv preprint arXiv:2409.04372. https://arxiv.org/abs/2409.04372
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The electronic structure reading group brings together researchers and students interested in mathematical aspects of electronic structure problems and adjacent topics, including:
- Density Functional Theory
- Many-body Schrödinger equation for electrons
- Born-Oppenheimer Molecular Dynamics
- Numerical analysis and error control
Website: https://matmat.org/readinggroup/
Practical information
- General public
- Free
Organizer
Contact
- Michael Herbst (EPFL), Niklas Schmitz (EPFL)