Related papers: Landau-Zener type surface hopping algorithms
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…
Fewest-switches surface hopping is studied in the context of quantum-classical Liouville dynamics. Both approaches are mixed quantum-classical theories that provide a way to describe and simulate the nonadiabatic quantum dynamics of…
We study the S-matrix for the transitions at an avoided crossing of several energy levels, which is a multilevel generalization of the Landau-Zener problem. We demonstrate that, by extending the Schroedinger evolution to complex time, one…
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…
We study a class of multistate Landau-Zener model which cannot be solved by integrability conditions or other standard techniques. By analyzing analytical constraints on its scattering matrix and performing fitting to results from numerical…
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing…
We study Landau-Zener transitions in a dissipative environment by means of the numerically exact quasiadiabatic propagator path-integral. It allows to cover the full range of the involved parameters. We discover a nonmonotonic dependence of…
We identify a nontrivial multistate Landau-Zener model for which transition probabilities between any pair of diabatic states can be determined analytically and exactly. In the semiclassical picture, this model features the possibility of…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
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…
We identify a nontrivial 4-state Landau-Zener model for which transition probabilities between any pair of diabatic states can be determined analytically and exactly. The model describes an experimentally accessible system of two…
The Landau-Zener transition is a fundamental concept for dynamical quantum systems and has been studied in numerous fields of physics. Here we present a classical mechanical model system exhibiting analogous behaviour using two inversely…
We review recent results concerning the exponential behaviour of transition probabilities across a gap in the adiabatic limit of the time-dependent Schr\"odinger equation. They range from an exponential estimate in quite general situations…
We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr\"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from…
We study the dynamics of a nonlinear two-level crossing model with a cubic modification of the linear Landau-Zener diabatic energies. The solutions are expressed in terms of the bi-confluent Heun functions --- the generalization of the…
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This mapping approach to surface hopping (MASH) propagates the…
During the adiabatic time evolution levels crossing violates the adiabaticity and makes transitions between levels possible. Conventionally only two energy levels cross simultaneously. The transition probabilities for this case were found…
We study Landau-Zener transitions in a dissipative environment by means of the quasiadiabatic propagator path-integral scheme. It allows to obtain numerically exact results for the full range of the involved parameters. We discover a…
Non-adiabatic transitions in multilevel systems appear in various fields of physics, but it is not easy to analyze their dynamics in general. In this paper, we propose to extend the adiabatic impulse approximation to multilevel systems.…
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…