Hi,
I am just wondering how the configurational entropy is calculated by the phb code. The vibrational and electronic can be included through generation of teci, but I’m having a hard time figuring out how the configurational entropy is included in calculations of the free energy.
Thanks for your time!
The configurational entropy is not directly calculated in phb (or most mc code). The simulation "feels" the effect of entropy simply by "discovering" how many configurations are easily accessible at a given temperature.
There are schemes to compute estimates of the entropy based on mc snapshots using the Cluster Variation Method, but it’s not needed for the purpose of phase diagram calculations.