164 citations · 324 across the 10 of their papers we have counts for
10 papers
Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction
Mohammad Aarabi, Emanuele Marsili, Massimo Olivucci +4
In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation…
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…
A Smolyak algorithm adapted to a system-bath separation: application to an encapsulated molecule with large amplitude motions
Ahai Chen, David M. Benoit, Yohann Scribano +2
A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a s…
ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation
Ahai Chen, André Nauts, David Lauvergnat
A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian fo…
Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: A First-Principles Quantum Dynamical Study
Robert Binder, David Lauvergnat, Irene Burghardt
We report on high-dimensional quantum dynamical simulations of torsion-induced exciton migration in a single-chain oligothiophene segment comprising twenty repeat units, using a fi…
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…