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Area of Science:

  • Quantum mechanics
  • Computational chemistry
  • Physical chemistry

Background:

  • The constraint coordinate-momentum phase space (CPS) formulation offers insights into finite-state quantum systems.
  • The triangle window (TW) function is an isomorphic representation of the two-state system's correlation function.

Purpose of the Study:

  • To develop a novel representation for discrete electronic degrees of freedom (DOFs).
  • To introduce a new variant of the nonadiabatic field (NaF) approach, termed NaF-TW, for simulating quantum dynamics.

Main Methods:

  • Utilizing the triangle window (TW) function and CPS mapping kernel elements.
  • Formulating a new representation for discrete electronic DOFs.
  • Implementing the NaF-TW approach for nonadiabatic dynamics simulations.

Main Results:

  • The NaF-TW approach provides a positive semidefinite expression for adiabatic state populations.
  • Extensive benchmark tests confirm the method's accuracy in condensed and gas phases.
  • The NaF-TW approach faithfully captures the dynamics where electronic and nuclear DOFs are coupled or nuclear motion bifurcates.

Conclusions:

  • The NaF-TW method offers a robust and accurate representation for simulating quantum dynamics.
  • This approach is effective across a wide range of coupling regimes and nuclear motion characteristics.