A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation

Handle URI:
http://hdl.handle.net/10754/563446
Title:
A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation
Authors:
Kadoura, Ahmad Salim ( 0000-0001-9317-682X ) ; Salama, Amgad ( 0000-0002-4463-1010 ) ; Sun, Shuyu ( 0000-0002-3078-864X )
Abstract:
Molecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.
KAUST Department:
Computational Transport Phenomena Lab; Physical Sciences and Engineering (PSE) Division; Environmental Science and Engineering Program; Chemical and Biological Engineering Program; Earth Science and Engineering Program
Publisher:
Informa UK Limited
Journal:
Molecular Physics
Issue Date:
17-Mar-2014
DOI:
10.1080/00268976.2014.897392
Type:
Article
ISSN:
00268976
Appears in Collections:
Articles; Environmental Science and Engineering Program; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Earth Science and Engineering Program; Computational Transport Phenomena Lab

Full metadata record

DC FieldValue Language
dc.contributor.authorKadoura, Ahmad Salimen
dc.contributor.authorSalama, Amgaden
dc.contributor.authorSun, Shuyuen
dc.date.accessioned2015-08-03T11:51:41Zen
dc.date.available2015-08-03T11:51:41Zen
dc.date.issued2014-03-17en
dc.identifier.issn00268976en
dc.identifier.doi10.1080/00268976.2014.897392en
dc.identifier.urihttp://hdl.handle.net/10754/563446en
dc.description.abstractMolecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.en
dc.publisherInforma UK Limiteden
dc.subjectCanonical ensembleen
dc.subjectEarly rejection schemesen
dc.subjectMonte Carlo molecular simulationen
dc.subjectNVT-Gibbs ensembleen
dc.titleA conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulationen
dc.typeArticleen
dc.contributor.departmentComputational Transport Phenomena Laben
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentEnvironmental Science and Engineering Programen
dc.contributor.departmentChemical and Biological Engineering Programen
dc.contributor.departmentEarth Science and Engineering Programen
dc.identifier.journalMolecular Physicsen
kaust.authorKadoura, Ahmad Salimen
kaust.authorSalama, Amgaden
kaust.authorSun, Shuyuen
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