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Full-Text Articles in Physical Sciences and Mathematics
Nonergodicity In Path Integral Molecular Dynamics, Randall W. Hall, B. J. Berne
Nonergodicity In Path Integral Molecular Dynamics, Randall W. Hall, B. J. Berne
Randall W. Hall
Molecular dynamics can be used to evaluate the path integral representation of the density matrix. Implicit in this method is the assumption that the dynamical system is ergodic. It is shown here that this is not the case in many systems that are of interest. For example water or liquid neon can not be simulated by this method. Monte Carlo methods do not suffer from this weakness.
A Path Integral Monte Carlo Study Of Liquid Neon And The Quantum Effective Pair Potential, Devarajan Thirumalai, Randall W. Hall, Bruce J. Berne
A Path Integral Monte Carlo Study Of Liquid Neon And The Quantum Effective Pair Potential, Devarajan Thirumalai, Randall W. Hall, Bruce J. Berne
Randall W. Hall
The path integral Monte Carlo (PIMC) method is used to simulate liquid neon at T=40 K. It is shown that quantum effects are not negligible and that when the quantum effective pair potential is used in a classical molecular dynamics simulation the results obtained for the radial distribution function agrees with that predicted by a full path integral Monte Carlo simulation. The validity of this procedure is further shown by comparing the results obtained by this method to experimental measurements of liquid neon at T=35 K.