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A. Vítek¹ and R. Kalus^1,2

¹IT4Innovations, National Supercomputing Center, VSB - Technical University of Ostrava, Czech Republic
²Department of Applied Mathematics, VSB - Technical University of Ostrava, Czech Republic

doi:10.4203/ccp.107.12

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, "Parallel Computation of Energy-Volume Density States", in , (Editors), "Proceedings of the Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering", Civil-Comp Press, Stirlingshire, UK, Paper 12, 2015. doi:10.4203/ccp.107.12

Keywords: parallel-tempering, isothermal-isobaric, Monte Carlo, multiple histogram, heat capacity, statistical ensemble.

Summary

In this paper, a classical parallel-tempering isothermal-isobaric Monte Carlo method together with a two-dimensional multiple histogram approach is proposed as a general and efficient tool for computations of complete thermodynamic information concerning a simulated system under various thermodynamic conditions. As an illustration, calculated two-dimensional density of states are used in computations of caloric curves and heat capacity curves in two different statistical ensembles, isothermal-isobaric ensemble and isothermal-isochoric (canonical) ensemble. The approach is tested on selected water clusters interacting using a flexible TIP4P potential. Canonical heat capacity and caloric curves obtained from isothermal-isobaric Monte Carlo simulations are compared with those obtained directly from canonical simulations.

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Front Page Browse CCP CSETS CTR IJRT Other Authors Search Purchase Guide FAQ Contact us	Civil-Comp Proceedings ISSN 1759-3433 CCP: 107 PROCEEDINGS OF THE FOURTH INTERNATIONAL CONFERENCE ON PARALLEL, DISTRIBUTED, GRID AND CLOUD COMPUTING FOR ENGINEERING Edited by: Paper 12 Parallel Computation of Energy-Volume Density States A. Vítek¹ and R. Kalus^1,2 ¹IT4Innovations, National Supercomputing Center, VSB - Technical University of Ostrava, Czech Republic ²Department of Applied Mathematics, VSB - Technical University of Ostrava, Czech Republic doi:10.4203/ccp.107.12 purchase the full-text of this paper Full Bibliographic Reference for this paper , "Parallel Computation of Energy-Volume Density States", in , (Editors), "Proceedings of the Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering", Civil-Comp Press, Stirlingshire, UK, Paper 12, 2015. doi:10.4203/ccp.107.12 Keywords: parallel-tempering, isothermal-isobaric, Monte Carlo, multiple histogram, heat capacity, statistical ensemble. Summary In this paper, a classical parallel-tempering isothermal-isobaric Monte Carlo method together with a two-dimensional multiple histogram approach is proposed as a general and efficient tool for computations of complete thermodynamic information concerning a simulated system under various thermodynamic conditions. As an illustration, calculated two-dimensional density of states are used in computations of caloric curves and heat capacity curves in two different statistical ensembles, isothermal-isobaric ensemble and isothermal-isochoric (canonical) ensemble. The approach is tested on selected water clusters interacting using a flexible TIP4P potential. Canonical heat capacity and caloric curves obtained from isothermal-isobaric Monte Carlo simulations are compared with those obtained directly from canonical simulations. purchase the full-text of this paper (price £20) go to the previous paper go to the next paper return to the table of contents return to the book description purchase this book (price £45 +P&P)
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