Electronic Structure Reading Group: The Orbital Transformation Method
Event details
| Date | 27.05.2024 |
| Hour | 16:00 › 17:30 |
| Speaker | Edrick Solís González |
| Location | |
| Category | Conferences - Seminars |
| Event Language | English |
UPDATE(23.05.24): The room has changed to MA B2 485.
The orbital trasformation (OT) method1 allows an efficient optimization of single-determinant wave functions. It is used in electronic structure libraries, such as CP2K and SIRIUS. In this talk, I will try to give some mathematical intuition behind this method.
[1] VandeVondele, Joost, and Jürg Hutter. "An efficient orbital transformation method for electronic structure calculations." The Journal of chemical physics 118.10 (2003): 4365-4369.
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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:
Website: https://matmat.org/readinggroup/
The orbital trasformation (OT) method1 allows an efficient optimization of single-determinant wave functions. It is used in electronic structure libraries, such as CP2K and SIRIUS. In this talk, I will try to give some mathematical intuition behind this method.
[1] VandeVondele, Joost, and Jürg Hutter. "An efficient orbital transformation method for electronic structure calculations." The Journal of chemical physics 118.10 (2003): 4365-4369.
---
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
- Muhammad Hassan, EPFL Michael Herbst, EPFL