Path integral Monte Carlo coefficients

Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads... 

Keywords Path integral Monte Carlo Takahashi-lmada propagator Quantum virial coefficients Helium-4 Thermal density matrix... 

In the Fourier method each path contributing to Eq. (4.13) is expanded in a Fourier series and the sum over all contributing paths is replaced by an equivalent Riemann integration over all Fourier coefficients. This method was first introduced by Feynman and Hibbs to determine analytic expressions for the harmonic oscillator propagator and has been used by Miller in the context of chemical reaction dynamics. We have further developed the approach for use in finite-temjjerature Monte Carlo studies of quantum sys-tems, and we have found the method to be very useful in the cluster studies discussed in this chapter. 

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. 

---