Related papers: Electronic non-adiabatic states
Photoionization using attosecond pulses can lead to the formation of coherent superpositions of the electronic states of the parent ion. However, ultrafast electron ejection triggers not only electronic but also nuclear dynamics---leading…
We present a system composed of two flux qubits and a transmission-line resonator. Instead of using the rotating wave approximation (RWA), we analyse the system by the adiabatical approximation methods under two opposite extreme conditions.…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We explain the concept of superadiabatic approximations and show how in the context of the Born- Oppenheimer approximation they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula,…
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…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…
An exact solution is derived for the wave function of an electron in a semiconductor quantum wire with spin-orbit interaction and driven by external time dependent harmonic confining potential. The formalism allows analytical expressions…
Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is small, has formed the foundation of electron transfer rate…
We determine the incoherent spectrum, squeezing properties and second-order correlation function of the collective atomic degrees of freedom in absorptive optical bistability. This is accomplished via a linearized Fokker-Planck equation in…
We investigate the non-adiabatic quantum dynamics of ultralong-range Rydberg molecules using a vibronically coupled two-channel treatment. The two channels are composed of coupled trilobite and butterfly electronic states, formed as a…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used…
Constructing an accurate approximation to nonadiabatic rate theory which is valid for arbitrary values of the electronic coupling has been a long-standing challenge in theoretical chemistry. Ring-polymer instanton theories offer a very…
We study the dynamics of a molecule's nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schroedinger equation in the n-th superadiabatic…