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The document presents two new techniques to improve the convergence rate of the Fourier path-integral Monte Carlo method for calculating quantum partition functions - a perturbation method that treats high Fourier components as a perturbation, and an extrapolation method that extrapolates the partition function with respect to the Fourier expansion length. These techniques are demonstrated through calculations of the partition function for water vapor over a wide temperature range, showing high accuracy and efficiency compared to accurate reference results.

Steven L. Mielke Et Al - Extrapolation and Perturbation Schemes For Accelerating The Convergence of Quantum Mechanical Free Energy Calculations Via The Fourier Path-Integral Monte Carlo Method

Steven L. Mielke Et Al - Extrapolation and Perturbation Schemes For Accelerating The Convergence of Quantum Mechanical Free Energy Calculations Via The Fourier Path-Integral Monte Carlo Method PDF

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