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 …

The observable nature of topological phases related to conical intersections in molecules is
studied. Topological phases should be ubiquitous in molecular processes, but their elusive …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

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 …

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

Conspectus Dynamical consideration that goes beyond the common Born–Oppenheimer
approximation (BOA) becomes necessary when energy differences between electronic …

In this work, we present the first implementation of coupled-trajectory Tully surface hopping
(CT-TSH) suitable for applications to molecular systems. We combine CT-TSH with the …

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

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF
[Ha et al. J. Phys. Chem. Lett. 2018, 9, 1097], introduces an additional term in the electronic …