Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

Quantum computing stands at the precipice of technological revolution, promising
unprecedented computational capabilities to tackle some of humanity's most complex …

The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …

We reconsider recent methods by which direct dynamics calculations of electronically
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …

Establishing the fundamental chemical principles that govern molecular electronic quantum
decoherence has remained an outstanding challenge. Fundamental questions such as how …

Trajectory surface hop** (TSH) is a widely used mixed quantum-classical dynamics
method that is used to simulate molecular dynamics with multiple electronic states. In TSH …

In this work, we report our implementation of several independent-trajectory mixed-quantum-
classical (ITMQC) nonadiabatic dynamics methods based on exact factorization (XF) in the …

Excited state proton transfer is an ubiquitous phenomenon in biology and chemistry,
spanning from the ultrafast reactions of photobases and acids to light-driven, enzymatic …

Nonadiabatic dynamics (NAMD) simulations have become powerful tools for elucidating
complicated photoinduced processes in various systems from molecules to semiconductor …

This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the
n→ 3s Rydberg S 2 state. It stems from our contribution to the Special Topic of the Journal of …