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Quantum embedding project

Funding: Lab of Excellence (LABEX), Chemistry of Complex Systems, University of Strasbourg.

Period: 2019-2022.

Title: Towards a systematically improvable density matrix functional embedding theory for strongly correlated electronic systems.

People involved: Emmanuel Fromager (project leader), Matthieu Saubanère, Sajanthan Sekaran (PhD student).

Summary of the project: The present LABEX project aims at deriving and implementing a general (i.e., applicable to both model and quantum chemical Hamiltonians) and formally exact density matrix functional embedding theory . Our key ingredient will be the unitary Householder transformation which is applied to the (one-electron reduced) density matrix. In parallel, we develop new density-functional embedding theories within the recently derived density functional theory for N-centered ensembles [Phys. Rev. A 98, 022513 (2018); Int. J. Quantum Chem. e26190 (2020)].


Latest news

July 1st, 2021: Saad Yalouz will join the group on September 1st, 2021. Saad has expertise in implementing multi-configurational quantum chemistry on quantum computers .

Publications in connection with the project

Publi. 1: “Individual Correlations in Ensemble Density Functional Theory: State- and Density-Driven Decompositions without Additional Kohn-Sham Systems” - E. Fromager, Phys. Rev. Lett. 124, 243001 (2020), Preprint: arXiv:2001.08605 [Supplemental Material]

Publi. 2: “Householder transformed density matrix functional embedding theory”- S. Sekaran, M. Tsuchiizu, M. Saubanère, and E. Fromager, Phys. Rev. B 104, 035121 (2021), Preprint: arXiv:2103.04194

 
en/pageperso/ef/householder.txt · Last modified: 2021/07/09 17:02 (external edit)     Back to top
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