Related papers: Non-adiabatic transitions in multiple dimensions
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 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,…
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 non--adiabatic transitions in scattering theory for the time dependent molecular Schroedinger equation in the Born--Oppenheimer limit. We assume the electron Hamiltonian has finitely many levels and consider the propagation of…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
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…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
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…
Exceptional points, the spectral degeneracy points in the complex parameter space, are fundamental to non-Hermitian quantum systems. The dynamics of non-Hermitian systems in the presence of exceptional points differ significantly from those…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We analyze the propagation of coherent states through general systems of pseudodifferential form associated with Hamiltonian presenting codimension one eigen-value crossings. In particular, we calculate precisely the non adiabatic effects…
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…
We review mathematical results concerning exponentially small corrections to adiabatic approximations and Born--Oppenheimer approximations.
At present, several models for quantum computation have been proposed. Adiabatic quantum computation scheme particularly offers this possibility and is based on a slow enough time evolution of the system, where no transitions take place. In…
The quantum reprojection method within the standard adiabatic Born-Oppenheimer approach is derived for multielectron collision systems. The method takes nonvanishing asymptotic nonadiabatic couplings into account and distinguishes…
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…
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…
Motivated by experiments with current biased superconducting atomic point contacts the general problem of nonadiabatic transitions between adiabatic surfaces in presence of strong dissipation is studied. For a single channel device the…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
The dynamics of quantum systems under the adiabatic Hamiltonian has attracted attention not only in quantum control but also in a wide range of fields from condensed matter physics to high-energy physics because of its non-perturbative…