Related papers: Nonadiabatic effects in attosecond transient absor…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
We apply attosecond transient absorption spectroscopy (ATAS) to explore the effects of a nonzero permanent dipole on electron dynamics at the subfemtosecond scale, exemplified in the polar LiF molecule. In contrast with nonpolar systems, a…
The nonadiabatic electron-phonon corrections for the superconducting pairing are investigated for a specific tight-binding model corresponding to a 2d square lattice. This permits to investigate the role of various specific properties like…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
We simulate the transient absorption of attosecond pulses of infrared-laser-dressed atoms by considering a three-level system with the adiabatic approximation. The delay-dependent interference features are investigated from the perspective…
The effect of inter-subsystem coupling on the adiabaticity of composite systems and that of its subsystems is investigated. Similar to the adiabatic evolution defined for pure states, non-transitional evolution for mixed states is…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
Dissipative effects on the nonadiabatic transition for the two and three level systems are studied. When the system is affected by a strong dissipation through the diabatic states, the exact transition probability is enumerated making use…
Streaking of photoelectrons has long been used for the temporal characterization of attosecond extreme ultraviolet pulses. When the time-resolved photoelectrons originate from a coherent superposition of electronic states, they carry an…
Nonadiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the presence of conical intersections of electronic energy…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Nonadiabatic effects in the electron-phonon coupling are important whenever the ratio between the phononic and the electronic energy scales, the adiabatic ratio, is non negligible. For superconducting systems, this gives rise to additional…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
An antiadiabatic approach is proposed to model how the refractive index of the surrounding medium affects optical spectra of molecular systems in condensed phases. The approach solves some of the issues affecting current implementations of…
We investigate coherent and incoherent tunneling phenomena in conditions of crossing diabatic potentials. We consider a model of two crossing parabolic diabatic potentials with an independent of coordinates constant adiabatic coupling. As a…