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08:29
Thermal Measurement Techniques in Analytical Microfluidic Devices
Published on: June 3, 2015
Spatially local parallel tempering for thermal-equilibrium sampling
R E Spinney1, D R Bowler, M J Gillan
1London Centre for Nanotechnology, UCL, Gordon Street, London WC1H 0AH, United Kingdom. r.spinney@ucl.ac.uk
The Journal of Chemical Physics
|March 18, 2010
Summary
Local parallel tempering (PT) algorithms accelerate sampling in complex systems. These new methods offer linear scaling, making them suitable for large systems and extended structures like surfaces and interfaces.
Area of Science:
- Computational physics
- Statistical mechanics
- Materials science
Background:
- Parallel tempering (PT) enhances thermal-equilibrium sampling in systems with energy barriers.
- Standard PT methods exhibit unfavorable computational scaling with system size, limiting their application to large systems.
Purpose of the Study:
- To develop novel local parallel tempering (PT) algorithms with improved computational efficiency.
- To demonstrate the effectiveness and scalability of these new algorithms for complex systems.
Main Methods:
- Introduction of local parallel tempering (PT) algorithms.
- Testing algorithms on one-dimensional model systems.
- Validation of results for selected observables.
Main Results:
- Local PT algorithms achieve computational effort proportional to the degrees of freedom.
- Practical linear scaling was demonstrated for the proposed algorithms.
- Algorithms showed applicability to systems in higher dimensions.
Conclusions:
- Local PT algorithms provide a computationally efficient approach for large-scale sampling.
- These methods are promising for studying large extended systems, including surfaces and interfaces.
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