Population of each configuration in multi-configuration calculation

MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

https://mineralscloud.github.io/qha/

GNU General Public License v3.0

27 stars 13 forks source link

Open chazeon opened 5 years ago

chazeon commented 5 years ago

The population of each configuration multi-configuration could be calculated according to the partition function of each phase:

$$ n_j(V, T) = Z_j(V, T) / \sum_j Z_j(V, T) $$ where the partition function $Z_j$ could be calculated through free energy.

We could write this distribution to output as a function of (P, T) and (V, T).