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Mixed quantum-classical equilibrium in global flux surface hopping.

Andrew E Sifain1, Linjun Wang2, Oleg V Prezhdo2

  • 1Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0485, USA.

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Global flux surface hopping (GFSH) accurately models superexchange processes in nonadiabatic molecular dynamics, achieving thermodynamic equilibrium faster than fewest switches surface hopping (FSSH) with improved statistical accuracy.

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Area of Science:

  • Computational chemistry
  • Quantum dynamics
  • Statistical mechanics

Background:

  • Fewest switches surface hopping (FSSH) is a popular method for nonadiabatic molecular dynamics.
  • Processes involving superexchange require specialized methods for accurate simulation.
  • Electron-vibrational relaxation and phonon-assisted transport are critical phenomena in condensed matter physics.

Purpose of the Study:

  • To introduce and validate Global flux surface hopping (GFSH) as a method for nonadiabatic molecular dynamics.
  • To demonstrate GFSH's ability to handle superexchange processes accurately.
  • To compare GFSH with FSSH in terms of thermodynamic equilibrium and statistical error.

Main Methods:

  • Developed Global flux surface hopping (GFSH) by generalizing FSSH.
  • Simulated dynamics of a three-level quantum system coupled to a classical atom and bath.
  • Analyzed system's ability to reach Boltzmann state populations and attain thermal equilibrium.

Main Results:

  • GFSH satisfies detailed balance and achieves thermodynamic equilibrium with accuracy comparable to FSSH.
  • GFSH attains thermal equilibrium significantly faster than FSSH due to accurate superexchange representation.
  • GFSH shows improved convergence towards Boltzmann averages and reduced statistical errors compared to FSSH.

Conclusions:

  • GFSH is a robust method for nonadiabatic molecular dynamics, particularly for systems exhibiting superexchange.
  • GFSH offers a more efficient and accurate approach to studying electron-vibrational relaxation and phonon-assisted transport.
  • The improved statistical properties of GFSH make it a valuable tool for theoretical investigations in quantum dynamics.