Parallel computation of energy-volume density states

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F15%3A86098964" target="_blank" >RIV/61989100:27240/15:86098964 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/15:86098964
Result on the web
<a href="http://dx.doi.org/10.4203/ccp.107.12" target="_blank" >http://dx.doi.org/10.4203/ccp.107.12</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.4203/ccp.107.12" target="_blank" >10.4203/ccp.107.12</a>

Result language
angličtina
Original language name
Parallel computation of energy-volume density states
Original language description
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 twodimensional density of states are used in computations of caloric curves and heat capacity curves in two different statistical ensembles, isothermal-isobaric ensemble and isothermalisochoric (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.
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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