화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.8, 3759-3764, 2004
Connection between the observable and centroid structural properties of a quantum fluid: Application to liquid para-hydrogen
It is shown that the discrepancy between path integral Monte Carlo [M. Zoppi , Phys. Rev. B 65, 092204 (2002)] and path integral centroid molecular dynamics [F. J. Bermejo , Phys. Rev. Lett. 84, 5359 (2000)] calculations of the static structure factor of liquid para-hydrogen can be explained based on a deconvolution equation connecting centroid and physical radial distribution functions. An explicit expression for the kernel of the deconvolution equation has been obtained using functional derivative techniques. In the superposition approximation, this kernel is given by the functional derivative of the effective potential with respect to the pairwise classical potential. Results of path integral Monte Carlo calculations for the radial distribution function and the static structure factor of liquid para-hydrogen are presented. (C) 2004 American Institute of Physics.