Nonadiabatic transitions are one of the most important quantum mechanical phenomena in
chemical reaction dynamics. This is because the most interesting chemical and even …

Multicomponent density functional theory enables the quantum mechanical treatment of
electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived …

At present there are two vastly different ab initio approaches to the description of the many-
body dynamics: the density functional theory (DFT) and the functional integral (path integral) …

One of the fundamental photoreactions for ketones is Norrish type I reaction, which has been
extensively studied both experimentally and theoretically. Its α bond-cleavage mechanisms …

Within nonrelativistic quantum mechanics, spatial cusps in initial wave functions can lead to
nonanalytic behavior in time. We suggest a method for calculating the short-time behavior in …

The ultrafast dynamics of ions in solids following intense femtosecond laser excitation is
governed by two fundamentally distinct yet interplaying effects. On one hand, the significant …

Abstract Effects of the laser pulse wavelength and intensity on the high harmonic generation
(HHG) production from the ionic and homolytic pre-ionization transient states of the two …

Time-dependent [current]-density functional theory for open quantum systems (OQS) has
emerged as a formalism that can incorporate dissipative effects in the dynamics of many …

The understanding of aggregates of matter in terms of its elementary constituents and their
interactions is a problem of fundamental interest with far reaching ramifications in science …

Ground-state density-functional theory (DFT) and time-dependent density-functional theory
(TDDFT) are popular electronic structure methods among chemists, thanks to their balance …