Sciweavers

Share
MMAS
2015
Springer

A Multiband Semiclassical Model for Surface Hopping Quantum Dynamics

4 years 9 months ago
A Multiband Semiclassical Model for Surface Hopping Quantum Dynamics
In the paper we derive a semiclassical model for surface hopping allowing quantum dynamical nonadiabatic transition between different potential energy surfaces in which cases the classical Born–Oppenheimer approximation breaks down. The model is derived using the Wigner transform and Weyl quantization, and the central idea is to evolve the entire Wigner matrix rather than just the diagonal entries as was done previously in the adiabatic case. The off-diagonal entries of the Wigner matrix suitably describe the nonadiabatic transition, such as the Berry connection, for avoided crossings. We study the numerical approximation issues of the model, and then conduct numerical experiments to validate the model. Key words. semiclassical model, nonadiabatic transition, Wigner matrix, avoided crossings AMS subject classifications. 81Q20, 81S30 DOI. 10.1137/140967842
Lihui Chai, Shi Jin, Qin Li, Omar Morandi
Added 14 Apr 2016
Updated 14 Apr 2016
Type Journal
Year 2015
Where MMAS
Authors Lihui Chai, Shi Jin, Qin Li, Omar Morandi
Comments (0)
books