44 citations · 113 across the 15 of their papers we have counts for
15 papers
Quantum-computing within a bosonic context: Assessing finite basis effects on prototypical vibrational Hamiltonian spectra
Joachim Knapik, Bruno Senjean, Benjamin Lasorne +1
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of stro…
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…
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…
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…
Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
Saad Yalouz, Emiel Koridon, Bruno Senjean +3
In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref…
Separation of scales: Dynamical approximations for composite quantum systems
Irene Burghardt, Rémi Carles, Clotilde Fermanian Kammerer +2
We consider composite quantum-dynamical systems that can be partitioned into weakly interacting subsystems, similar to system-bath type situations. Using a factorized wave function…
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…
Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra
P. Decleva, N. Quadri, A. Perveaux +5
Recently we reported a series of numerical simulations proving that it is possible in principle to create an electronic wave packet and subsequent electronic motion in a neutral mo…
Monitoring the Birth of an Electronic Wavepacket in a Neutral Molecule with Attosecond Time-Resolved Photoelectron Spectroscopy
Aurelie Perveaux, David Lauvergnat, Fabien Gatti +3
Numerical simulations are presented to validate the possible use of cutting-edge attosecond time- resolved photoelectron spectroscopy to observe in real time the creation of an ele…