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Equilibration times in numerical simulation of structural glasses: comparing parallel tempering and conventional
Cristiano De Michele1, Francesco Sciortino
1Dipartimento di Scienze Fisiche and INFM, Universitá di Napoli Federico II, Via Cinthia (Monte S. Angelo) Building G, I-80126 Napoli, Italy.
Summary
Parallel tempering (PT) does not accelerate the equilibration of slow dynamics in supercooled liquids. This study mapped PT dynamics to inherent structures, finding no speedup compared to standard molecular dynamics for configurational degrees of freedom.
Area of Science:
- Condensed matter physics
- Computational materials science
- Statistical mechanics
Background:
- Equilibrating supercooled liquids for numerical studies is challenging due to slow dynamics.
- Parallel tempering (PT) is a technique used for numerical equilibration, initially for spin glasses.
- PT has been applied to supercooled structural glasses.
Purpose of the Study:
- To investigate the effectiveness of parallel tempering (PT) in sampling liquid configuration space at various temperatures.
- To compare the computational efficiency of PT with standard molecular dynamics (MD) for equilibration.
Main Methods:
- Mapping parallel tempering (PT) dynamics to the dynamics of local potential energy minima (inherent structures).
- Comparing the equilibration process of PT with standard molecular dynamics (MD).
Main Results:
- The study found that parallel tempering (PT) does not enhance the speed of equilibration for the slow configurational degrees of freedom in supercooled liquids.
- Analysis via inherent structures confirmed PT's limitations in accelerating slow dynamics.
Conclusions:
- Parallel tempering (PT) is not a suitable method for accelerating the equilibration of slow dynamics in supercooled liquids.
- Standard molecular dynamics (MD) shows comparable performance to PT for this specific problem.