Quantas documentation

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.

Features

  • Calculation of thermodynamics of solid systems at harmonic approximation (HA) level

  • Calculation of both thermodynamics and thermoelastic properties of solids at selected pressure and temperature conditions via quasi-harmonic approximation (QHA):

  • Calculation of the equation of state (EoS) from experimental data

  • Analysis of the second-order elastic moduli

  • Being written in Python 3, Quantas is completely cross-platform!

References

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.

License

New BSD.

Contact

Author: Gianfranco Ulian

Acknowledgements

The development of QUANTAS was supported by the Regione Emilia Romagna project PA2019-11452/RER to Giovanni Valdrè. The authors wish to thank also the beta testers of QUANTAS for their feedback on the program.