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 …

Modeling the dynamics of non-bound states in molecules requires an accurate description of
how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) …

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 …

Four-dimensional imaging of charge migration is crucial to the understanding of several
ubiquitous processes in nature. The present work focuses on imaging of charge migration in …

The local conservation of a physical quantity whose distribution changes with time is
mathematically described by the continuity equation. The corresponding time parameter …

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 …

We study the chaotic, huge fluctuation of electronic state, resultant intramolecular energy
redistribution, and strong chemical bonding surviving the fluctuation with exceedingly long …

Modern electronic structure theory is built around the Born–Oppenheimer approximation
and the construction of an electronic Hamiltonian H ̂ el (X) that depends on the nuclear …