4 papers
Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA
Brieuc Le Dé, Etienne Mangaud, Alex W. Chin +1
Excited-state dynamics of open quantum systems is analyzed by the hierarchical equations of motion (HEOM) or the thermalized time-evolving density operator with orthogonal polynomi…
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
Henrik R. Larsson, Brieuc Le Dé, Gino E. Gamboni
Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations i…
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…
Impact and Interplay of Quantum Coherence and Dissipative Dynamics for Isotope Effects in Excited-State Intramolecular Proton Transfer
Brieuc Le Dé, Simon Huppert, Riccardo Spezia +1
The quantum dynamics of Excited State Intramolecular Proton Transfer (ESIPT) is studied using a non-Markovian open quantum system perspective. Models of 2-(2-hydroxyphenyl) benzoth…