44 citations · 113 across the 15 of their papers we have counts for
9 papers · 1 filter
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
Silvie Illésová, Martin Beseda, Saad Yalouz +2
In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within t…
Wavepacket and Reduced-Density Approaches for High-Dimensional Quantum Dynamics: Application to the Nonlinear Spectroscopy of Asymmetrical Light-Harvesting Building Blocks
Joachim Galiana, Michèle Desouter-Lecomte, Benjamin Lasorne
Excitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multi…
Excitation-Energy Transfer and Vibronic Relaxation through Light-Harvesting Dendrimer Building Blocks: a Nonadiabatic Perspective
Joachim Galiana, Benjamin Lasorne
The light-harvesting excitonic properties of poly(phenylene ethynylene) (PPE) extended dendrimers (tree-like π-conjugated macromolecules) involve a directional cascade of local exc…
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…
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…
Dynamical approximations for composite quantum systems: Assessment of error estimates for a separable ansatz
Irene Burghardt, Rémi Carles, Clotilde Fermanian Kammerer +2
Numerical studies are presented to assess error estimates for a separable (Hartree) approximation for dynamically evolving composite quantum systems which exhibit distinct scales d…
On the preservation of coherence in the electronic wavepacket of a neutral and rigid polyatomic molecule
A. Csehi, P. Badankó, G. J. Halász +2
We present various types of reduced models including five vibrational modes and three electronic states for the pyrazine molecule in order to investigate the lifetime of electronic…
Striking light-induced nonadiabatic fingerprint in the low-energy vibronic spectra of polyatomic molecules
Csaba Fábri, Benjamin Lasorne, Gábor J. Halász +2
Nonadiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the p…
Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions
Gabriel Breuil, Kaltrina Shehu, Elise Lognon +3
In this paper we discuss the reliability of two computational methods (numerical integration on Cartesian grids, and population analysis) used for evaluating scalar quantities rela…