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- Centre National de la Recherche ScientifiqueFR92 papers
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125 papers
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, Jiří Janoš +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard Dimer
Pierre-François Loos, Sara Giarrusso
Building on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) f…
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…
On the good reliability of an interval-based metric to validate prediction uncertainty for machine learning regression tasks
Pascal Pernot
This short study presents an opportunistic approach to a (more) reliable validation method for prediction uncertainty average calibration. Considering that variance-based calibrati…
Managing Temperature in Open Quantum Systems Strongly Coupled with Structured Environments
Brieuc Le Dé, Amine Jaouadi, Etienne Mangaud +2
In non-perturbative non-Markovian open quantum systems, reaching either low temperatures with the hierarchical equations of motion (HEOM) or high temperatures with the Thermalized…