Sajanthan Sekaran, Oussama Bindech and Emmanuel Fromager are now the co-authors of a new paper, “A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation”, published in The Journal of Chemical Physics : https://doi.org/10.1063/5.0157746
The equivalence in one-electron quantum baths between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in the standard but special case where the reference full-size (one-electron reduced) density matrix, from which the bath is constructed, is idempotent [S. Yalouz et al., J. Chem. Phys. 157, 214112 (2022)]. We prove mathematically that the equivalence remains valid when the density matrix is not idempotent anymore, thus allowing for the construction of correlated (one-electron) quantum baths. A density-matrix functional exactification of DMET is derived within the present unified quantum embedding formalism. Numerical examples reveal that the embedding cluster can be quite sensitive to the level of density-matrix functional approximation used for computing the reference density matrix.
