qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems

Computer Physics Communications(2019)

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摘要
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.
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关键词
Quasi-harmonic approximation,Multi-configuration,Thermodynamic properties
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