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 (…