Related papers: Superadiabatic transition histories in quantum mol…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
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…
Based on the adiabatic geometric phase concerning with density matrix[1] , we extend it to the sub-geometric phase in the non-adiabatic case. It is found that whatever the real part or imaginary part of the sub-geometric phase can play an…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
The paper studies the structure of high-order adiabatic approximation of a wave function for slowly changing Hamiltonians. A constructive technique for explicit separation of fast and slow components of the wave function is developed. The…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
The particle in an expanding/contracting 1-dimension box is revisited in action-angle like variables with direct thermodynamic interpretation. An angle dependent potential is proposed accurately describing the mechanical behavior while also…
We propose a novel extension of the standard coupled-channels framework for heavy-ion reactions in order to analyze fusion reactions at deep subbarrier incident energies. This extension simulates a smooth transition between the diabatic…
We provide a pedagogical approach to the problem of avoided crossings between electronic molecular curves and to diabatic and adiabatic transitions when the nuclei of a diatomic molecule move according to classical mechanics. For simplicity…
Coherent dynamics of atomic matter waves in a standing-wave laser field is studied. In the dressed-state picture, wave packets of ballistic two-level atoms propagate simultaneously in two optical potentials. The probability to make a…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…
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…
We introduce an adiabatic long-range quantum communication proposal based on a quantum dot array. By adiabatically varying the external gate voltage applied on the system, the quantum information encoded in the electron can be transported…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Solutions to the Schr\"{o}dinger equation are examined for a particle inside a cylindrical trap of a circular time-dependent cross-section. Analytical expressions for energy and momentum expectation values are derived with respect to the…
It is shown that in the case of the one-particle one-dimensional scattering problem for a given time-independent potential, for each state of the whole quantum ensemble of identically prepared particles, there is an unique pair of…
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…
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical non-adiabatic transition between different potential energy surfaces in which cases the classical Born-Oppenheimer approximation breaks down. The…
Quantum stochastic differential equations have been used to describe the dynamics of an atom interacting with the electromagnetic field via absorption/emission processes. Here, by using the full quantum stochastic Schroedinger equation…
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…