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A Multiband Semiclassical Model for Surface Hopping Quantum Dynamics

Chai, Lihui and Jin, Shi and Li, Qin and Morandi, Omar (2015) A Multiband Semiclassical Model for Surface Hopping Quantum Dynamics. Multiscale Modeling and Simulation, 13 (1). pp. 205-230. ISSN 1540-3459.

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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.

Item Type:Article
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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.
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Subject Keywords:semiclassical model; nonadiabatic transition; Wigner matrix; avoided crossings
Issue or Number:1
Classification Code:AMS: 81Q20, 81S30
Record Number:CaltechAUTHORS:20150501-135856349
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Official Citation:A Multiband Semiclassical Model for Surface Hopping Quantum Dynamics Lihui Chai, Shi Jin, Qin Li, and Omar Morandi Multiscale Modeling & Simulation 2015 13:1, 205-230
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:57162
Deposited By: Tony Diaz
Deposited On:01 May 2015 21:07
Last Modified:03 Oct 2019 08:21

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