102 citations · 1.1k across the 44 of their papers we have counts for
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Density functional theory beyond the Born-Oppenheimer approximation: Exact mapping onto an electronically non-interacting Kohn-Sham molecule
Emmanuel Fromager, Benjamin Lasorne
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular pr…
Unitary transformations within density matrix embedding approaches: A novel perspective on the self-consistent scheme for electronic structure calculation
Quentin Marécat, Benjamin Lasorne, Emmanuel Fromager +1
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix () formalism. A significant feature of this methodology is the utiliza…
A unified density-matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation
Sajanthan Sekaran, Oussama Bindech, Emmanuel Fromager
The equivalence in one-electron quantum bath between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matr…