Filip Cernatic

collaborators

3 papers

physics.chem-ph2024

Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles

Filip Cernatic, Emmanuel Fromager, Saad Yalouz

In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (…

physics.chem-ph2024

Neutral electronic excitations and derivative discontinuities: An extended $N$ -centered ensemble density functional theory perspective

Filip Cernatic, Pierre-FranÃ§ois Loos, Bruno Senjean +1

This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent $N$ …

cond-mat.str-el2024

Extended $N$ -centered ensemble density functional theory of double electronic excitations

Filip Cernatic, Emmanuel Fromager

A recent work [arXiv:2401.04685] has merged $N$ -centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providi…

Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles

Neutral electronic excitations and derivative discontinuities: An extended N-centered ensemble density functional theory perspective

Extended N-centered ensemble density functional theory of double electronic excitations

Neutral electronic excitations and derivative discontinuities: An extended $N$ -centered ensemble density functional theory perspective

Extended $N$ -centered ensemble density functional theory of double electronic excitations