One- and two-dimensional search of an equation of state using a newly released 2DRoptimize package

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43953993" target="_blank" >RIV/49777513:23640/18:43953993 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jpcs.2018.01.034" target="_blank" >http://dx.doi.org/10.1016/j.jpcs.2018.01.034</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jpcs.2018.01.034" target="_blank" >10.1016/j.jpcs.2018.01.034</a>

Result language
angličtina
Original language name
One- and two-dimensional search of an equation of state using a newly released 2DRoptimize package
Original language description
New package called 2DRoptimize has been released for performing two-dimensional searches of the equation of state (EOS) for rhombohedral, tetragonal, and hexagonal compounds. The package is compatible and available with the WIEN2k package. The 2DRoptimize package performs a convenient volume and c/a structure optimization. First, the package finds the best value for c/a and the associated energy for each volume. In the second step, it calculates the EoS. The package then finds the equation of the c/a ratio vs. volume to calculate the c/a ratio at the optimized volume.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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