Path integral centroid molecular dynamics method for Bose and Fermi statistics: formalism and simulation

A method is proposed for path integral centroid molecular dynamics (CMD) ex tended to Bose/Fermi statistics. It is based on the 'pseudo-Boltzmann' cano nical partition function of quantum statistical mechanics. An extended tech nique of path integral molecular dynamics (PIMD) is further presented for t he calculation of thermodynamic properties and centroid mean force of Bose/ Fermi systems. Bosonic PIMD and CMD simulations have been performed for He and the ideal Bose gas, respectively. The remnant of lambda transition is o bserved for He-4, while Bose statistics causes a decay of the centroid velo city autocorrelation function of the ideal Bose gas in a nanosecond scale. (C) 1999 Elsevier Science B.V. All rights reserved.