QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids from ab initio quantum mechanical simulations and experimental data

Ulian, G.; Valdrè, G.

doi:10.1107/S1600576722000085

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 2
QUANTAS workflow of the quasi-harmonic approximation routine, with swimlanes providing specific details on how the input data are treated to calculate the quasi-harmonic thermodynamic results.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 55| Part 2| April 2022| Pages 386-396

https://doi.org/10.1107/S1600576722000085

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