Quantas stands for Quantitative Analysis of Solids. It is an open source package in Python for the analysis of the thermodynamics, and elastic properties of solid phases starting from theoretical or experimental results.
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Calculation of thermodynamics of solid systems at harmonic approximation (HA) level
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Calculation of both thermodynamics and thermoelastic properties of solids at selected pressure and temperature conditions via quasi-harmonic approximation (QHA):
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Calculation of the equation of state (EoS) from experimental data
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Analysis of the second-order elastic moduli
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Being written in Python 3, Quantas is completely cross-platform!
Please see Quantas' documentation.
If you use Quantas to produce data for a publication, you are kindly requested to cite the following work::
Gianfranco Ulian and Giovanni Valdre' 'QUANTAS, a Python software for the analysis of solids from ab initio quantum mechanical simulations and experimental data' Journal of Applied Crystallography 55, (pages) (2022) http://dx.doi.org/10.1107/S1600576722000085
Also, the theory behind the different kind of available calculations is discussed in specific literature, and we kindly ask you to cite them accordingly.
Quantas is distributed under the New BSD open source license (see LICENSE).