Numerical Evaluation of the Statistical Properties of a Potential Energy Landscape
E. La Nave, S. Mossa, F. Sciortino, and P. Tartaglia
TL;DR
This paper reviews numerical methods for analyzing the statistical properties of potential energy landscapes in simple liquids, discussing free energy components and proposing a model for fragile liquids.
Contribution
It introduces a model for the statistical properties of energy landscapes that accurately describes fragile liquids within feasible simulation regions.
Findings
Validated a model for fragile liquids' energy landscape properties
Provided expressions for free energy and its vibrational and configurational parts
Reviewed numerical techniques for potential energy landscape analysis
Abstract
The techniques which allow the numerical evaluation of the statistical properties of the potential energy landscape for models of simple liquids are reviewed and critically discussed. Expressions for the liquid free energy and its vibrational and configurational components are reported. Finally, a possible model for the statistical properties of the landscape, which appears to describe correctly fragile liquids in the region where equilibrium simulations are feasible, is discussed.
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Taxonomy
TopicsScientific Research and Discoveries