This account places a particular emphasis on recent progress in the theory and its
applications of nonadiabatic electron dynamics in chemical science. After a brief description …

The aim of the present contribution is to provide a framework for analyzing and visualizing
the correlated many‐electron dynamics of molecular systems, where an explicitly time …

The current flux density is a vector field that can be used to describe theoretically how
electrons flow in a system out of equilibrium. In this work, we unequivocally demonstrate that …

An elementary molecular process can be characterized by the flow of particles (ie, electrons
and nuclei) that compose the system. The flow, in turn, is quantitatively described by the flux …

Recently, adiabatic attosecond charge migration (AACM) has been monitored and simulated
for the first time, with application to the oriented iodoacetylene cation where AACM starts …

In the Born–Oppenheimer approximation, the electronic wave function is typically real-
valued and hence the electronic flux density (current density) seems to vanish. This is …

The present work focuses on the conditions required to understand time-dependent ultrafast
charge migration in oriented and floppy chiral molecules. Ultrashort linearly polarized laser …

Analysis of electron flux within and in between molecules is crucial in the study of real-time
dynamics of molecular electron wavepacket evolution such as those in attosecond laser …

A molecule in the electronic ground state described in the Born–Oppenheimer
approximation (BOA) by the wave function ΨBO= Φ0χ0 (where Φ0 is the time-independent …

In this paper we report quantum dynamical simulations that test the fixed nuclei
approximation, which is usually invoked in ab initio correlated electron dynamics. We do so …