The last few decades have witnessed the extraordinary advances in theoretical and
experimental tools, which have enabled the manipulation and monitoring of ultrafast …

Solar cells and optoelectronic devices are exposed to heat that degrades performance.
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …

The all-atomic full-dimensional-level simulations of nonadiabatic molecular dynamics
(NAMD) in large realistic systems has received high research interest in recent years …

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 …

Elucidating the mechanism of photoinduced water splitting on TiO2 is important for
advancing the understanding of photocatalysis and the ability to control photocatalytic …

Polaron formation is ubiquitous in polarized materials, but severely hampers carrier
transport for which effective controlling methods are urgently needed. Here, we show that …

To elucidate the nature of light-driven photocatalytic water splitting, a polymeric
semiconductor—graphitic carbon nitride (g-C3N4)—has been chosen as a prototype …

Nonequilibrium electron–phonon coupling (EPC) serves as a dominant interaction in a
multitude of transient processes, including photoinduced phase transitions, coherent …

Essential for understanding far-from-equilibrium processes, nonadiabatic (NA) molecular
dynamics (MD) requires expensive calculations of the excitation energies and NA couplings …

The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for
electronic structure calculations, as they require fewer basis functions compared with other …