A Diabatic Surface-Hopping Algorithm Based on Time Perturbation Theory and Semiclassical Analysis

A Diabatic Surface-Hopping Algorithm Based on Time Perturbation Theory and Semiclassical Analysis

Presenter

  • Di Fang, The University of Wisconsin, Madison
January 24, 2019 - 9:00am to 10:00am

Abstract 

Surface-hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this talk, we will present a surface-hopping algorithm in diabatic representations, based on time-dependent perturbation theory and semiclassical analysis. The algorithm can be viewed as a Monte Carlo sampling algorithm on the semiclassical path space for a piecewise deterministic path with stochastic jumps between the energy surfaces. The algorithm is validated numerically, and it shows good performance in both weak-coupling and avoided-crossing regimes.

Additional Information 

About the Speaker:

Di Fang is a PhD candidate in University of Wisconsin, Madison. Her research interest lies broadly in numerical computation and analysis of applied problems, including quantum systems, biological models, and stochastic differential equations.

Sponsoring Organization 

Computer Science and Mathematics Division Computational and Applied Mathematics Group

Location

  • Chemical and Materials Sciences Building
  • Building: 4100
  • Room: C-301

Contact Information

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