A method is developed to compute the nonadiabatic coupling vectors (NACVs) between
electronic ground and excited states as well as between any possible pair of excited states …

Light-driven reactions constitute an important class of processes in physics, chemistry, and
biology. The development of accurate and efficient computational tools for the study of …

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and
nonadiabatic coupling vectors within linear response time-dependent density functional …

We present a complete derivation of derivative couplings between excited states in the
framework of adiabatic time-dependent density functional response theory. Explicit working …

Conspectus Recent developments in nonadiabatic dynamics enabled ab inito simulations of
complex ultrafast processes in the condensed phase. These advances have opened new …

Linear‐response time‐dependent density functional theory (LR‐TDDFT) in the adiabatic
approximation is one of the most popular methods for calculating excited‐state properties of …

Nonadiabatic trajectory surface hopping simulations are reported for trans-C 5 H 6 NH 2+⁠,
a model of the rhodopsin chromophore, using the augmented fewest-switches algorithm …

Ab initio excited state photodynamical simulations have entered the mainstream in the past
two decades, bringing techniques of various sophistication and computational requirements …

We present extensive calculations of nonadiabatic couplings (NACs) between the
electronically ground and excited states of molecules, using time-dependent density …

In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is
able to describe both nonadiabatic transitions and intersystem crossing events (transitions …