Electronic structure reading group - Density Functional Perturbation Theory Treatment of Monochromatic and Electric Field Perturbations
Event details
| Date | 05.05.2026 |
| Hour | 16:00 › 17:30 |
| Speaker | Bruno Ploumhans, PhD student, EPFL |
| Location |
MA-B1-524
|
| Category | Conferences - Seminars |
| Event Language | English |
Abstract:
I will start with a short review of density functional perturbation theory (DFPT) and how it can be used to compute arbitrary derivatives when coupled with algorithmic differentiation (AD). Then I will discuss two kinds of perturbations which have so far not been expressed in the AD-DFPT framework, but can be computed from DFPT: monochromatic perturbations and electric field perturbations. I will discuss how this enables the efficient ab initio computation of phonons.
Practical information
- Expert
- Free
- This event is internal
Organizer
- Noé Blassel, Postdoc, EPFL