Melting of quantum solids: Comparison of observable and path centroid properties

Abstract

Quantum effects on melting are illustrated using path integral simulations of a Lennard-lones model for bulk <i>ortho</i>-D₂ and <i>para</i>-H₂.The melting temperature is significantly lowered due to quantum effects. Thermodynamic properties and order parameters show a discontinuous change on melting. Observable configurational properties of the system are compared with the corresponding path centroid properties with a view to understanding the role played by quantum fluctuations. The difference between centroid and observable structural properties is shown to depend on both the nature of the observable and the radius of gyration.