To investigate the potential energy surfaces and the coupling between the adiabatic states
of SO2 molecules, it is necessary to consider the non-adiabatic coupling terms (NACTs) …

We present the all-electron scheme of calculating nonadiabatic couplings (NACs) from time-
dependent density functional theory (TDDFT) using atomic orbital basis. The formal …

Recent work suggests that confluences, intersections between a symmetry-allowed branch
and a same-symmetry branch of a seam of conical intersections are not rare occurrences …

The NaH2 system is one of the first triatomic nonhomonuclear and nonionic systems that
attracted attention due to its conical intersection (ci). The position of the ci formed by the two …

Real wave packet propagations were carried out on both a single ground electronic state
and two-coupled-electronic states of the title reaction to investigate the extent of …

Most of today's molecular-dynamics simulations of materials are based on the Born-
Oppenheimer approximation. There are many cases, however, in which the coupling of the …

The general features of the nonadiabatic coupling and its relation to molecular properties
are surveyed. Some consequences of the 'equation of motion', formally expressing a …

We reconsider the Born–Oppenheimer–Huang treatment of systems of electrons and nuclei
for the case of their interaction with time-dependent fields. Initially, we present a framework …

Time‐dependent density functional theory (TDDFT) is a general and robust method allowing
the study of electron dynamics whether induced by nuclear motion or by external fields. We …

A new computerized method for locating conical intersections of interest in photochemistry is
presented. The search is based on the Longuet-Higgins phase change theorem (Berry …