Ultrafast dynamics with the exact factorization

The exact factorization of the time-dependent electron–nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summarize the major developments leading to the formulation of a trajectory-based approach, derived from the exact factorization equations, capable of dealing with nonadiabatic electronic processes, and including spin-orbit coupling and the non-perturbative effect of an external time-dependent field. This trajectory-based quantum-classical approach has been dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose performance is tested here to study the photo-dissociation dynamics of IBr. Graphic abstract

Evaluation of Mixed Quantum-Classical Molecular Dynamics on cis‐Azobenzene Photoisomerization

The quantitative prediction on nonadiabatic transitions between different electronic state is important to understand ultrafast processes in photochemistry. A variety of mixed quantum-classical molecular dynamics methods such as surface hopping...

Time-resolved relaxation and cage opening in diamondoids following XUV ultrafast ionization

Unraveling ultrafast processes induced by energetic radiation is compulsory to understand the evolution of molecules under extreme excitation conditions. To describe these photo-induced processes, one needs to perform time-resolved experiments...

Characterizing photocatalysts for water splitting: from atoms to bulk and from slow to ultrafast processes

This review provides a comprehensive overview on characterisation techniques for light-driven redox-catalysts highlighting spectroscopic, microscopic, electrochemical and spectroelectrochemical approaches.

Ultrafast processes: coordination chemistry and quantum theory

The correlation between electronic densities and active molecular vibrations drives the spin–vibronic mechanism of ultrafast decays in coordination chemistry.