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 Derk Kooi: Friday Septemb ... (No replies)

berger
3 years ago
berger 3 years ago
Dear colleagues,
 
The next ETSF seminar will be given by Derk Kooi from the Free University of Amsterdam on Friday September 30 at 14:00 CEST
The title of the talk is “Efficient Bosonic and Fermionic Sinkhorn Algorithms for Non-Interacting Ensembles in One-body Reduced Density Matrix Functional Theory in the Canonical Ensemble”. 
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:
 
One-body Reduced Density Matrix Functional Theory (1-RDMFT) is a promising method for treating strongly correlated systems, as well as systems at finite temperature. In this talk I introduce 1-RDMFT in the canonical ensemble and then proceed to approximate the interacting ensemble by a non-interacting ensemble that maximizes the entropy, independently of temperature. [1] Bosonic and Fermionic Sinkhorn algorithms are derived and used to invert the relationship between the Natural Orbital Occupation Numbers (NOONs) and the effective orbital energies of the non-interacting ensemble. Both the Bosonic and Fermionic Sinkhorn algorithms are shown to perform well in reproducing the NOONs of simulated distributions and the ground-state NOONs of H2O and H2. In the case of H2 the resulting non-interacting entropy and non-interacting approximation to the interaction energy are studied within several wavefunction subspaces as the bond length varies. This provides several new starting points for approximations of the interaction energy, also at zero-temperature. Connections to entropically-regularized Multi-Marginal Optimal Transport (MMOT) are highlighted that may prove interesting for future research.

 
1. D.P. Kooi. Efficient Bosonic and Fermionic Sinkhorn Algorithms for Non-Interacting Ensembles in One-body Reduced Density Matrix Functional Theory in the Canonical Ensemble. arXiv:2205.15058



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