Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Conspectus To design functional photoactive materials for a variety of technological
applications, researchers need to understand their electronic properties in detail and have …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the
comparison of two general strategies: the “direct” one, in which the potential energy surfaces …

Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …

We present a versatile new code released for open community use, the nonadiabatic excited
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …

Radiationless transitions between electronic excited states in polyatomic molecules take
place through unavoided crossings of the potential energy surfaces with substantial non …

Electronic excitation energy transfer is ubiquitous in a variety of multichromophoric systems
and has been a subject of numerous investigations in the last century. Recently …

Nonadiabatic dynamics generally defines the entire evolution of electronic excitations in
optically active molecular materials. It is commonly associated with a number of fundamental …

Abstract The Multiconfigurational Ehrenfest (MCE) method is a quantum dynamics technique
which allows treatment of a large number of quantum nuclear degrees of freedom. This …