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Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation

Jian Liu1, William H Miller

  • 1Department of Chemistry and K. S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720-1460, USA.

The Journal of Chemical Physics
|December 21, 2006
PubMed
Summary

The thermal Gaussian approximation (TGA) simplifies calculations for multidimensional quantum systems. This method combines TGA with semiclassical methods for accurate thermal time correlation functions in complex molecular systems.

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Area of Science:

  • Quantum chemistry
  • Statistical mechanics
  • Computational physics

Background:

  • The Boltzmann operator approximation is crucial for multidimensional systems.
  • Semiclassical (SC) initial value representations (IVRs) are used for thermal time correlation functions.
  • Existing methods require significant computational resources for complex systems.

Purpose of the Study:

  • To combine the thermal Gaussian approximation (TGA) with semiclassical (SC) initial value representations (IVRs).
  • To develop a computationally efficient method for calculating thermal time correlation functions.
  • To demonstrate the applicability of the combined method to molecular systems.

Main Methods:

  • The thermal Gaussian approximation (TGA) was combined with linearized SC-IVR (LSC-IVR) and forward-backward semiclassical dynamics.

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  • The oscillatory part of the IVR was integrated out explicitly.
  • The method was applied to calculate force-force autocorrelation and velocity autocorrelation functions.

    • Main Results:

    • The combination of TGA with SC-IVRs yields a simplified and applicable result.
    • Accurate force-force autocorrelation was calculated for an anharmonic oscillator.
    • The velocity autocorrelation function and diffusion coefficient of liquid neon were accurately computed.

    Conclusions:

    • The TGA combined with SC-IVRs provides an accurate and efficient approach for thermal time correlation functions.
    • This method is readily applicable to large and complex molecular systems.
    • The approach offers a practical computational tool for quantum chemistry and statistical mechanics.