44 citations · 113 across the 15 of their papers we have counts for
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physics.chem-ph2023★ 6 cited
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…
cond-mat.str-el2023★ 5 cited
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…
physics.chem-ph2023★ 10 cited
On the unusual Stokes shift in the smallest PPE dendrimer building block: Role of the vibronic symmetry on the band origin?
Joachim Galiana, Benjamin Lasorne
1,3-bis(phenylethynyl)benzene is the primary chromophore of light-harvesting polyphenylene ethynylene (PPE) dendrimers. It is experimentally known to share the same absorption spec…