Abstract: Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics' in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of discrete spin-glass model configurations, has recently been applied in the study of supercooled structural glasses. We present an investigation of the ability of parallel tempering to properly sample the liquid configuration space at different temperatures, by mapping the PT dynamics into the dynamics of the closest local potential energy minima (inherent structures). Comparing the PT equilibration process with the standard molecular dynamics equilibration process we find that the PT does not increase the speed of equilibration of the (slow) configurational degrees of freedom.
Equilibration times in numerical simulation of structural glasses: Comparing parallel tempering and conventional molecular dynamics / DE MICHELE, Cristiano; Sciortino, Francesco. - In: PHYSICAL REVIEW E, STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS. - ISSN 1539-3755. - STAMPA. - 65:(2002), pp. 051202-1-051202-5. [10.1103/PhysRevE.65.051202]
Equilibration times in numerical simulation of structural glasses: Comparing parallel tempering and conventional molecular dynamics
DE MICHELE, CRISTIANO;FRANCESCO SCIORTINO
2002
Abstract
Abstract: Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics' in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of discrete spin-glass model configurations, has recently been applied in the study of supercooled structural glasses. We present an investigation of the ability of parallel tempering to properly sample the liquid configuration space at different temperatures, by mapping the PT dynamics into the dynamics of the closest local potential energy minima (inherent structures). Comparing the PT equilibration process with the standard molecular dynamics equilibration process we find that the PT does not increase the speed of equilibration of the (slow) configurational degrees of freedom.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.