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Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and

David Hocker1, Xiaohu Li1, Srinivasan S Iyengar1

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This summary is machine-generated.

New time-dependent deterministic sampling (TDDS) methods use Shannon entropy to efficiently guide quantum dynamics simulations. This approach reduces computational cost by adaptively sampling important regions of potential energy surfaces.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Shannon entropy analyzes information content in data.
  • Quantum dynamics simulations require efficient sampling of potential energy surfaces.

Purpose of the Study:

  • Introduce novel time-dependent deterministic sampling (TDDS) measures based on local Shannon entropy.
  • Enhance computational efficiency in quantum dynamics simulations.
  • Improve the accuracy and reduce the complexity of electronic structure calculations.

Main Methods:

  • Developed TDDS measures utilizing local Shannon entropy.
  • Combined Shannon entropy with dynamical parameters (potential, gradient, wavepacket density).
  • Applied methods to identify classically allowed and forbidden regions on potential energy surfaces.

Main Results:

  • Demonstrated reduced number of potential energy calculations in on-the-fly quantum dynamics.
  • Introduced new grid-based electronic structure basis functions using Shannon entropy-based TDDS.
  • Achieved reduced computational complexity while maintaining accuracy.

Conclusions:

  • Shannon entropy-based TDDS methods significantly improve computational efficiency in quantum dynamics.
  • These methods effectively locate critical regions on potential energy surfaces, including those for quantum tunneling.
  • The developed techniques offer a promising path for more accurate and efficient simulations of electron and nuclear dynamics.