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Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method.

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Area of Science:

  • Quantum dynamics
  • Physical chemistry
  • Computational chemistry

Background:

  • Nuclear Berry curvature influences spin-dependent nuclear dynamics.
  • Current mixed quantum-classical methods, like fewest-switches surface hopping, do not fully capture these effects.
  • Simulating spin dynamics, such as intersystem crossing, requires advanced methodologies.

Purpose of the Study:

  • To develop and present a novel phase-space surface-hopping (PSSH) approach.
  • To enable the simulation of singlet-triplet intersystem crossing dynamics.
  • To incorporate Berry curvature effects into mixed quantum-classical simulations.

Main Methods:

  • Development of a phase-space surface-hopping (PSSH) algorithm.
  • Inclusion of a simple pseudodiabatic ansatz within the PSSH framework.
  • Simulation of singlet-triplet intersystem crossing using a model Hamiltonian.

Main Results:

  • The PSSH approach successfully captures Berry curvature effects.
  • The PSSH method's predictions align with exact quantum dynamics for a model system.
  • Demonstrated the capability of PSSH to simulate spin-dependent nonadiabatic dynamics.

Conclusions:

  • The PSSH approach is a significant advancement for simulating spin dynamics.
  • This method facilitates the concurrent simulation of photochemical and spin processes.
  • PSSH offers a pathway to accurately model intersystem crossing and spin-lattice relaxation.