Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

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 …

We present a novel quantum-classical approach to nonadiabatic dynamics, deduced from
the coupled electronic and nuclear equations in the framework of the exact factorization of …

Trajectory-based mixed quantum-classical approaches to coupled electron–nuclear
dynamics suffer from well-studied problems such as the lack of (or incorrect account for) …

The Born‐Oppenheimer approximation constitutes a cornerstone of our understanding of
molecules and their reactivity, partly because it introduces a somewhat simplified …

The exact factorization of the time-dependent electron–nuclear wavefunction has been
employed successfully in the field of quantum molecular dynamics simulations for …

The rapid development of the computational methods based on density functional theory, on
the one hand, and of time-, energy-, and momentum-resolved spectroscopy, on the other …

The decomposition of electronic and nuclear motion presented in Abedi et al.[Phys. Rev.
Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion …

Simulating the nonadiabatic dynamics of condensed-phase systems continues to pose a
significant challenge for quantum dynamics methods. Approaches based on sampling …