Ab initio nonadiabatic dynamics with coupled trajectories: A rigorous approach to quantum (de) coherence
We report the first nonadiabatic molecular dynamics study based on the exact factorization
of the electron–nuclear wave function. Our approach (a coupled-trajectory mixed quantum …
of the electron–nuclear wave function. Our approach (a coupled-trajectory mixed quantum …
Surface hop** dynamics beyond nonadiabatic couplings for quantum coherence
Description of correct electron–nuclear couplings is crucial in modeling of nonadiabatic
dynamics. Within traditional semiclassical or mixed quantum–classical dynamics, the …
dynamics. Within traditional semiclassical or mixed quantum–classical dynamics, the …
Hybrid quantum-classical dynamics of pure-dephasing systems
Hybrid quantum-classical dynamics of pure-dephasing systems - IOPscience Skip to content
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IOP Science home Accessibility Help Search Journals Journals list Browse more than 100 …
Nonadiabatic dynamics with coupled trajectories
C Pieroni, F Agostini - Journal of Chemical Theory and …, 2021 - ACS Publications
In this paper, we discuss coupled-trajectory schemes for molecular-dynamics simulations of
excited-state processes. New coupled-trajectory strategies to capture decoherence effects …
excited-state processes. New coupled-trajectory strategies to capture decoherence effects …
[HTML][HTML] Evolution of hybrid quantum–classical wavefunctions
A gauge-invariant wave equation for the dynamics of hybrid quantum–classical systems is
formulated by combining the variational setting of Lagrangian paths in continuum theories …
formulated by combining the variational setting of Lagrangian paths in continuum theories …
Generalized quasiharmonic approximation via space group irreducible derivatives
The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for
interacting phonons under constant pressure, bringing the effects of anharmonicity into …
interacting phonons under constant pressure, bringing the effects of anharmonicity into …
Koopmon Trajectories in Nonadiabatic Quantum-Classical Dynamics
In order to alleviate the computational costs of fully quantum nonadiabatic dynamics, we
present a mixed quantum-classical (MQC) particle method based on the theory of Koopman …
present a mixed quantum-classical (MQC) particle method based on the theory of Koopman …
Effective nonlinear Ehrenfest hybrid quantum-classical dynamics
JL Alonso, C Bouthelier-Madre… - The European Physical …, 2023 - Springer
The definition of a consistent evolution equation for statistical hybrid quantum-classical
systems is still an open problem. In this paper, we analyze the case of Ehrenfest dynamics …
systems is still an open problem. In this paper, we analyze the case of Ehrenfest dynamics …
Improving application performance with biased distributions of quantum states
We consider the properties of a specific distribution of mixed quantum states of arbitrary
dimension that can be biased towards a specific mean purity. In particular, we analyze …
dimension that can be biased towards a specific mean purity. In particular, we analyze …
First-principles quantum and quantum-classical simulations of exciton diffusion in semiconducting polymer chains at finite temperature
R Hegger, R Binder, I Burghardt - Journal of Chemical Theory and …, 2020 - ACS Publications
We report on first-principles quantum-dynamical and quantum-classical simulations of
photoinduced exciton dynamics in oligothiophene chain segments, representative of …
photoinduced exciton dynamics in oligothiophene chain segments, representative of …