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

In this work, we illustrate the recently introduced concept of the cavity Born–Oppenheimer
approximation [Flick et al. PNAS 2017, 10.1073/pnas. 1615509114] for correlated electron …

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 …

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) …

Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and
enzymes or protein activity being prominent examples. Their deep understanding thus …

Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different
electronic states meet and interact in a nonadiabatic region. In this work, we analyze how …

This chapter provides a fully comprehensive overview of the Bohmian formulation of
quantum phenomena. It deals with a historical review of the difficulties found by Louis de …

We show how linear vibronic spectra in molecular systems can be simulated efficiently using
first-principles approaches without relying on the explicit use of multiple Born–Oppenheimer …

We examine the mechanism of ultrafast internal conversion between the B band (Soret
band) and the Q band in porphine (H2P), the prototypical free-base porphyrin, using …

We present an ab initio algorithm for quantum dynamics simulations that reformulates the
traditional “curse of dimensionality” that plagues all state-of-the-art techniques for solving the …