Beyond classical molecular dynamics:: Simulation of quantum-dynamics effects at finite temperatures;: the case of condensed molecular hydrogen

The problem of calculating space-time correlations in liquids that show significant quantum effects at finite temperatures is here addressed. Results derived from centroid molecular dynamics (CMD) are scrutinised against experimental data concerning the liquid static structure factor, the dynamic structure factor for liquid and solid hydrogens as well as several transport properties. The method is found to be able to describe the most salient properties of these materials as well as it helps to quantify the role played by quantum degrees of freedom on structural and dynamic properties. (C) 2005 Elsevier B.V. All rights reserved.