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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Chemical Dynamics

Background:

  • Nonadiabatic processes, including internal conversions and intersystem crossings, are fundamental to molecular dynamics.
  • These processes are driven by electronic couplings, either kinetic or spin-orbit mediated.
  • Accurate simulation of these phenomena is computationally challenging.

Purpose of the Study:

  • To present a detailed derivation of the generalized coupled-trajectory mixed quantum-classical (G-CT-MQC) algorithm.
  • To propose a computational method for simulating nonradiative phenomena in molecular systems.
  • To address the computational challenges associated with electronic dynamics and coupling types.

Main Methods:

  • Derivation of the G-CT-MQC algorithm from exact-factorization equations.
  • Investigating computational aspects of electronic state representation.
  • Analyzing the distinct characteristics of kinetic and spin-orbit coupling.
  • Implementing and testing the G-CT-MQC algorithm on model systems.

Main Results:

  • A detailed derivation of the G-CT-MQC algorithm is provided.
  • The algorithm is designed for simulating spin-allowed internal conversions and spin-forbidden intersystem crossings.
  • Computational considerations for electronic dynamics and coupling mechanisms are discussed.
  • Numerical studies validate the performance of the G-CT-MQC algorithm across various scenarios.

Conclusions:

  • The G-CT-MQC algorithm offers a robust framework for molecular dynamics simulations of nonradiative processes.
  • The study highlights the importance of accurately representing electronic dynamics and coupling types.
  • The developed algorithm shows promise for advancing the understanding of complex chemical transformations.