Thermodynamic integration with harmonic reference
The Helmholtz free energy () of a fully interacting system (1) can be expressed in terms of that of harmonic system (0) as follows
:
where is anharmonic free energy. The latter term
Requests for technical support from the VASP team should be posted in the VASP Forum.
The Helmholtz free energy () of a fully interacting system (1) can be expressed in terms of that of harmonic system (0) as follows
:
where is anharmonic free energy. The latter term