The design of optimal light-harvesting (supra) molecular systems and materials is one of the
most challenging frontiers of science. Theoretical methods and computational models play a …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …

Real‐time time‐dependent functional theory (RT‐TDDFT) directly propagates the electron
density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is …

Photoinduced charge transfer (CT) excited states and their relaxation mechanisms can be
highly interdependent on the environment effects and the consequent changes in the …

Charge-transfer dynamics and interligand electron transfer (ILET) phenomena play a pivotal
role in dye-sensitizers, mostly represented by the Ru-based polypyridyl complexes, for TiO2 …

A velocity and symmetric gauge implementation for real-time time-dependent density
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …

We give a perspective on simulating electronic excitation and dynamics using the real-time
propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane …

The explicit real-time propagation approach for time-dependent density functional theory
(RT-TDDFT) has increasingly become a popular first-principles computational method for …

Using large-scale, real-time, quantum dynamics calculations, we present a detailed analysis
of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna …