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We consider nonadiabatic systems in which the classical Born-Oppenheimer approximation breaks down. We present a general theory that accurately captures the full transmitted wavepacket after multiple transitions through either a single or…
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…
We consider non-adiabatic transitions in multiple dimensions, which occur when the Born-Oppenheimer approximation breaks down. We present a general, multi-dimensional algorithm which can be used to accurately and efficiently compute the…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
We study the propagation of wave packets for a one-dimensional system of two coupled Schr\"odinger equations with a cubic nonlinearity, in the semi-classical limit. Couplings are induced by the nonlinearity and by the potential, whose…
Non-adiabatic transitions are studied in a spin-boson model with multiple scattering points. In order to generalize the Landau-Zener formula, which describes the case of a single scattering point, we define an ``effective gap'' for a set of…
The approach by Ettore Majorana for non-adiabatic transitions between two quasi-crossing levels is revisited. We rederive the transition probability, known as the Landau-Zener-St\"{u}ckelberg-Majorana formula, and introduce Majorana's…
A nonlinear Landau-Zener model was proposed recently to describe, among a number of applications, the nonadiabatic transition of a Bose-Einstein condensate between Bloch bands. Numerical analysis revealed a striking phenomenon that…
We investigate the quantum effects, in particular the Landau-level quantization, in the scattering of a particle the nonadiabatic classical dynamics of which is governed by an adiabatic invariant. As a relevant example, we study the…
Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…
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,…
An asymptotic approach for a Schroedinger type equation with a non selfadjoint slowly varying Hamiltonian of a special type is developed. The Hamiltonian is assumed to be the result of a small perturbation of an operator with a twofold…
The Landauer-Buettiker theory of mesoscopic conductors was recently extended to nanoelectromechanical systems. In this extension, the adiabatic reaction forces exerted by the electronic degrees of freedom on the mechanical modes were…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
The scattering phase shift of an electron transferred through a quantum dot is studied within a model Hamiltonian, accounting for both the electron--electron interaction in the dot and a finite temperature. It is shown that, unlike in an…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…
We study the Landau-Zener Problem for a decaying two-level-system described by a non-hermitean Hamiltonian, depending analytically on time. Use of a super-adiabatic basis allows to calculate the non-adiabatic transition probability P in the…