3 papers
quant-ph2025
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…
physics.chem-ph2025
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…
physics.chem-ph2025
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…