We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

Advances in attosecond science have led to a wealth of important discoveries in atomic,
molecular, and solid-state physics and are progressively directing their footsteps toward …

The N ewton‐X program is a general‐purpose program package for excited‐state molecular
dynamics, including nonadiabatic methods. Its modular design allows N ewton‐X to be …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

A new algorithm for the computation of the overlap between many-electron wave functions is
described. This algorithm allows for the extensive use of recurring intermediates and thus …

This study investigates velocity adjustment directions after hopping in surface hopping
dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we …

We report an implementation of the linear vibronic coupling (LVC) model within the surface
hopping dynamics approach and present utilities for parameterizing this model in a blackbox …

Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the
complex nonadiabatically coupled structural and electronic dynamics of photoexcited …

The most common surface hopping dynamics algorithms require velocity adjustment after
hopping to ensure total-energy conservation. Based on the semiclassical analysis, this …

We provide a spin-adapted formulation of the Full Configuration Interaction Quantum Monte
Carlo (FCIQMC) algorithm, based on the Graphical Unitary Group Approach (GUGA), which …