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Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.

Iakov Polyak1, Gareth W Richings2, Scott Habershon2

  • 1School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom.

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This study introduces a direct variational quantum nuclear dynamics method using Gaussian wavepackets and Gaussian process regression for on-the-fly potential energy surface fitting. This enables efficient quantum dynamics simulations for complex molecular systems.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Molecular dynamics

Background:

  • Accurate simulation of quantum nuclear dynamics in anharmonic molecular systems is computationally demanding.
  • Existing methods often struggle with efficiency and scalability for multidimensional systems.

Purpose of the Study:

  • To present a novel method for direct variational quantum nuclear dynamics.
  • To enable efficient and exact quantum dynamics simulations of complex molecular systems.
  • To demonstrate the method's applicability to intramolecular proton transfer.

Main Methods:

  • Direct variational quantum nuclear dynamics using Gaussian wavepackets.
  • On-the-fly potential energy surface fitting with Gaussian process regression.
  • Analytic evaluation of Hamiltonian matrix elements.

Main Results:

  • The implemented method allows for black-box quantum dynamics simulations.
  • Demonstrated successful application to intramolecular proton transfer in salicylaldimine.
  • The approach provides exact and efficient calculations for multidimensional anharmonic systems.

Conclusions:

  • The developed method offers a powerful tool for studying quantum nuclear dynamics.
  • Future work will focus on algorithmic improvements and non-adiabatic dynamics.
  • This approach has significant potential for simulating complex molecular processes.