qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Qin, Tian, Zhang, Qi, Wentzcovitch, Renata M., Umemoto, Koichiro |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2018
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/rz42b97px5 |
Daftar Isi:
- 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.