2026-10-11T18:59:50Z https://data.mendeley.com/oai

oai:data.mendeley.com/rz42b97px5.1 2018-12-13T15:37:14Z

Ballantyne, John qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems Mendeley Data In this work, we present a Python package, qha, which can calculate the equation of state and various thermodynamic properties of both single- and multi-configuration crystalline materials within a user-specified pressure and temperature range in the framework of the quasi-harmonic approximation (QHA). Two examples, one for single-configuration calculation and the other for multi-configuration calculation, are also distributed along with source code. Apart from its versatility, qha has been tested to be both accurate and computationally efficient. Computational Physics Qin, Tian Zhang, Qi Wentzcovitch, Renata M. Umemoto, Koichiro Dataset doi:10.17632/rz42b97px5.1 oai:data.mendeley.com/rz42b97px5.1 GNU Public License Version 3 http://www.gnu.org/licenses/gpl-3.0.en.html https://data.mendeley.com/datasets/rz42b97px5 2018-12-13T15:37:14Z