# Single switch surface hopping for molecular dynamics with transitions.

@article{FermanianKammerer2008SingleSS, title={Single switch surface hopping for molecular dynamics with transitions.}, author={Clotilde Fermanian Kammerer and Caroline Lasser}, journal={The Journal of chemical physics}, year={2008}, volume={128 14}, pages={ 144102 } }

A trajectory surface hopping algorithm is proposed, which stems from a mathematically rigorous analysis of propagation through conical intersections of potential energy surfaces. Since nonadiabatic transitions are only performed when a classical trajectory attains one of its local minimal surface gaps, the algorithm is called single switch surface hopping. Numerical experiments for a two mode Jahn-Teller system are presented, which illustrate the asymptotic justification of the method as well…

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## 23 Citations

Landau-Zener type surface hopping algorithms.

- PhysicsThe Journal of chemical physics
- 2014

A class of surface hopping algorithms is studied comparing two recent Landau-Zener (LZ) formulas for the probability of nonadiabatic transitions, which confirm the affinity of both the LZ probabilities, as well as the good approximation of the reference solution computed by solving the Schrödinger equation via a grid based pseudo-spectral method.

Single switch surface hopping for a model of pyrazine.

- Computer ScienceThe Journal of chemical physics
- 2008

Replacing its deterministic nonadiabatic branching condition by a probabilistic accept-reject criterion, one obtains the method of Voronin et al. without momentum adjustment, which outperforms the considered algorithms in terms of accuracy, memory requirement, and runtime.

Nonadiabatic dynamics with trajectory surface hopping method

- Physics
- 2011

The trajectory surface hopping (TSH) method is a general methodology for dynamics propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of a wave packet through a…

Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol.

- PhysicsThe Journal of chemical physics
- 2017

The accuracy of two TSH algorithms, Tully's fewest switching algorithm and an algorithm based on the Landau-Zener formula, has been critically evaluated in comparison with exact nonadiabatic quantum dynamics calculations for a model of the photoinduced hydrogen-atom dissociation reaction in phenol.

Surface Hopping Dynamics with DFT Excited States.

- ChemistryTopics in current chemistry
- 2016

The surface hopping approach, the methods for computation of excited states based on DFT, the connection between these methodologies, and their diverse implementations are reviewed and the shortcomings of the methods are critically addressed.

QUANTUM BARRIERS AND SURFACE HOPPING

- Physics
- 2011

In this paper, we propose a hybrid method coupling a Schrodinger solver and the Gaussian beam method for the numerical simulation of quan- tum tunneling through potential barriers or surface hopping…

Electron detachment of hydrogen anion in collisions with hydrogen molecule studied by surface hopping classical trajectory calculations.

- PhysicsThe Journal of chemical physics
- 2017

The on-the-fly surface hopping classical trajectory algorithm is employed to study the electron detachment process in low-energy H- + H2 collisions and it is shown that the direct mechanism prevails at low collision energies, while the indirect mechanism makes a substantial contribution at relatively high collision energies.

Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations.

- PhysicsThe Journal of chemical physics
- 2015

The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experimental evidence that the ammonia cation is nonfluorescent.

An Eulerian Surface Hopping Method for the Schrödinger Equation with Conical Crossings

- MathematicsMultiscale Model. Simul.
- 2011

The surface hopping method for the Schrodinger equation with conical crossings in the Eulerian formulation is developed, based on the semiclassical approximation governed by the Liouville equations, which are valid away from the conical crossing manifold.

Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics

- Physics, Computer ScienceJ. Comput. Phys.
- 2009

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