This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

The past decades have witnessed the success of ground‐state density functional theory
capturing static electronic properties of various materials. However, for time dependent …

The electronic character of photoexcited molecules can abruptly change at avoided
crossings and conical intersections. Here, we report direct map** of the coupled interplay …

The temporal characters of laser-driven phase transition from 2 H to 1 T′ has been
investigated in the prototype MoTe 2 monolayer. This process is found to be induced by …

The theoretical investigation of nonadiabatic processes is hampered by the complexity of the
coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation …

The direct probing of photochemical dynamics by detecting the electronic coherence
generated during passage through conical intersections is an intriguing challenge. The …

Intense laser pulses can be used to demagnetize a magnetic material on an extremely short
timescale. While this ultrafast demagnetization offers the potential for new magneto-optical …

Monitoring the motions of atoms and molecules in the course of chemical processes is a
central goal of femtochemistry. Optical spectroscopic signals are usually sensitive to …

Nonadiabatic couplings between several electronic excited states are ubiquitous in many
organic chromophores and can significantly influence optical properties. A recent …

We present a flexible and efficient framework for multiscale modeling in computational
chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with …