A Multiband Semiclassical Model for Surface Hopping Quantum Dynamics
- Creators
- Chai, Lihui
- Jin, Shi
- Li, Qin
- Morandi, Omar
Abstract
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.
Additional Information
© 2015 SIAM. Received by the editors May 5, 2014; accepted for publication (in revised form) October 27, 2014; published electronically January 20, 2015. This work was partially supported by NSF grants DMS-1114546 and DMS-1107291: NSF Research Network in Mathematical Sciences KI-Net: Kinetic Description of Emerging Challenges in Multiscale Problems of Natural Sciences.Attached Files
Published - 140967842.pdf
Submitted - 1405.0741v1.pdf
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Additional details
- Eprint ID
- 57162
- Resolver ID
- CaltechAUTHORS:20150501-135856349
- DMS-1114546
- NSF
- DMS-1107291
- NSF
- Created
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2015-05-01Created from EPrint's datestamp field
- Updated
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2021-11-10Created from EPrint's last_modified field