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The new Born-Oppenheimer approximation in real-time nuclear-electronic orbital (RT-NEO) time-dependent density functional theory (TDDFT) significantly reduces computational cost. This method enables longer simulations of nuclear quantum dynamics and resolves issues in vibrational polariton simulations.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Physics

Background:

  • The real-time nuclear-electronic orbital (RT-NEO) time-dependent density functional theory (TDDFT) approach couples electronic and nuclear dynamics.
  • Simulating long-time nuclear quantum dynamics is computationally prohibitive due to the small time steps required for fast electronic dynamics.
  • Previous semiclassical RT-NEO-TDDFT simulations exhibited unphysical Rabi splitting in vibrational polaritons.

Purpose of the Study:

  • To introduce the electronic Born-Oppenheimer (BO) approximation within the NEO framework to enable efficient simulation of nuclear quantum dynamics.
  • To reduce the computational cost of simulating coupled electronic-nuclear dynamics.
  • To address and correct unphysical phenomena observed in previous simulations, such as asymmetric Rabi splitting.

Main Methods:

  • Implementation of the electronic Born-Oppenheimer (BO) approximation within the nuclear-electronic orbital (NEO) framework.
  • Quenching electronic density to the ground state at each time step.
  • Propagating real-time nuclear quantum dynamics on an instantaneous electronic ground state.

Main Results:

  • The electronic BO approximation allows for an order-of-magnitude larger time step, significantly reducing computational cost.
  • The method resolves the issue of unphysical asymmetric Rabi splitting, yielding stable, symmetric Rabi splitting in vibrational polaritons.
  • Both RT-NEO-Ehrenfest dynamics and its BO counterpart accurately describe proton delocalization in intramolecular proton transfer.

Conclusions:

  • The BO RT-NEO approach provides a computationally efficient method for simulating real-time nuclear quantum dynamics.
  • This approximation corrects artifacts in previous methods and enables accurate simulation of phenomena like vibrational polaritons.
  • The developed approach lays the groundwork for diverse chemical and biological applications requiring accurate quantum dynamics simulations.