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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. Kalus1,2

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

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.

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