Path-integral Monte Carlo partition functions

The computation of quantum many-body effects requires additional effort compared to classical cases. This holds in particular if strong collective phenomena such as phase transitions are considered. The path integral approach to critical phenomena allows the computation of collective phenomena at constant temperature — a condition which is preferred experimentally. Due to the link of path integrals to the partition function in statistical physics, methods from the latter — such as Monte Carlo simulation techniques — can be used for efficient computation of quantum effects. 

Calculations Optimized Fourier Path-Integral Monte Carlo Computation of Coupled Vibrational Partition Functions. 

Vibration-rotation partition function for HC1 obtained via Fourier path-integral AOSS-U Monte Carlo calculations from Topper et al. [46]. Error bars are given at 95% confidence level (2w ). Unless otherwise noted, all calculations used = 128 Fourier coefficients per degree of freedom and n = 100000 Monte Carlo samples. 

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