Electronic structure reading group - Numerical Analysis of Mean-Field Models for Electronic Structure Calculations in Perfect Crystals
Event details
| Date | 14.07.2026 |
| Hour | 16:00 › 17:30 |
| Speaker | Dr. Muhammad Hassan |
| Location | |
| Category | Conferences - Seminars |
| Event Language | English |
Dr. Muhammad Hassan (group leader at Technical University of Munich in the Emmy Noether chair of Analysis) will give a talk in the MatMat reading group on electronic structure, regarding recent progress in the rigorous numerical analysis of some famous models of computational chemistry (abstract below).
Numerical Analysis of Mean-Field Models for Electronic Structure Calculations in Perfect Crystals
In solid state physics, the electronic properties of a perfect crystal are often described in terms of an energy functional defined on a set of periodic, locally trace class operators. As a consequence of Bloch's theorem, electronic quantities of interest can be expressed as integrals over the Brillouin zone of so-called energy bands, which are piecewise smooth, Lipschitz continuous periodic functions obtained by solving a parametrised family of periodic, non-linear elliptic eigenvalue problems. The practical computation of these quantities of interest therefore involves the use of numerical quadrature in the Brillouin zone together with spectral plane-wave discretisations of the parameterised family of non-linear eigenvalue problems.
Numerical Analysis of Mean-Field Models for Electronic Structure Calculations in Perfect Crystals
In solid state physics, the electronic properties of a perfect crystal are often described in terms of an energy functional defined on a set of periodic, locally trace class operators. As a consequence of Bloch's theorem, electronic quantities of interest can be expressed as integrals over the Brillouin zone of so-called energy bands, which are piecewise smooth, Lipschitz continuous periodic functions obtained by solving a parametrised family of periodic, non-linear elliptic eigenvalue problems. The practical computation of these quantities of interest therefore involves the use of numerical quadrature in the Brillouin zone together with spectral plane-wave discretisations of the parameterised family of non-linear eigenvalue problems.
In this talk, I will discuss the numerical analysis of such discretisations with a focus on the finite-temperature Kohn-Sham LDA model. This is joint-work with Eric Cancès (École nationale des ponts, Paris).
Practical information
- Expert
- Free
Organizer
- Noé Blassel