Event listings

Announcements of conferences, workshops, schools…

The Psi-k forum mailing lists are now closed permanently. Please read this announcement about the new Psi-k mailing list.

ETSF online seminar by Tommaso Chiarotti: Friday ... (No replies)

berger
2 years ago
berger 2 years ago
Dear colleagues,
 
The next ETSF seminar will be given by Tommaso Chiarotti from the École Polytechnique Fédérale de Lausanne on Friday February 24 at 14:00 CET
The title of the talk is “Energies and spectra of solids from the algorithmic inversion of localized GW”. 
Below you will find an abstract of the seminar.
 
All ETSF members will receive an email with a zoom link a couple of days before the seminar.
If you are not an ETSF member and you would like to follow the seminar, please send an email to [email protected].
 
Best wishes,
Arjan Berger
 
 
Abstract:

Energy functionals of the Green's function can provide simultaneously spectral and thermodynamic properties of interacting electrons' systems. In this work, exploiting a localized-GW approach, we introduce an approximation to the exchange-correlation part of the Klein functional that generalizes the energy functional of DFT+U to host a dynamical screened potential U(ω). Furthermore, we solve exactly the resulting Dyson equation extending to crystals the algorithmic-inversion method. To demonstrate the approach we compute the spectral, thermodynamic, and vibrational properties of SrVO3, finding results in excellent agreement with experiments and state-of-the-art computational methods, and overall at a negligible computational cost.




Back to Event listings...

Leave a Reply

This site uses Akismet to reduce spam. Learn how your comment data is processed.

Ab initio (from electronic structure) calculation of complex processes in materials