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Production and Targeting of Monovalent Quantum Dots
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WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum-classical simulations and surface hopping

Burkhard Schmidt1, Rupert Klein1, Leonardo Cancissu Araujo2

  • 1Institut für Mathematik, Freie Universität Berlin, Arnimallee 6, D-14195, Berlin, Germany.

Journal of Computational Chemistry
|August 15, 2019
PubMed
Summary
This summary is machine-generated.

WavePacket 6.1.0 now includes classical and quantum-classical dynamics simulations, enhancing its capability for comprehensive quantum dynamics research. This update allows for unified simulations of diverse quantum systems.

Keywords:
Landau-Zener formulafewest switches surface hoppingquantum-classical dynamicssingle switch surface hoppingsurface hopping trajectories

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Area of Science:

  • Computational Physics
  • Quantum Dynamics
  • Chemical Physics

Background:

  • Previous versions of WavePacket focused on closed and open quantum systems.
  • Numerical simulations are crucial for understanding complex quantum phenomena.

Purpose of the Study:

  • To introduce fully classical and mixed quantum-classical propagation techniques into the WavePacket software.
  • To enable unified simulations of quantum, classical, and mixed quantum-classical systems within a single framework.

Main Methods:

  • Implementation of stochastic algorithms for surface hopping: Tully's fewest switches and Landau-Zener-based single switch.
  • Development of an object-oriented MATLAB version (WavePacket 6.1.0) for integrated simulations.
  • Classical phase-space densities sampled by trajectories on potential energy surfaces.

Main Results:

  • WavePacket 6.1.0 now supports fully classical, quantum-classical, and quantum-mechanical simulations.
  • The Landau-Zener method allows surface hopping based solely on adiabatic energy gaps.
  • The software facilitates performing diverse simulations for the same physical system using consistent input.

Conclusions:

  • The enhanced WavePacket software provides a versatile platform for diverse dynamical simulations.
  • The integration of classical and quantum-classical methods broadens the scope of accessible research in quantum dynamics.
  • The package is publicly available with extensive documentation and examples.