How to calculate Gibbs free energy from phonon frequencies
Revision as of 13:32, 1 May 2026 by Shepplestone (talk | contribs) (Created page with "The methodology for this is similar to most standard energetic calculations, but now we include a correction to allow for temperature variation based on the entropy term of th...")
The methodology for this is similar to most standard energetic calculations, but now we include a correction to allow for temperature variation based on the entropy term of the system
Before we might have said:
G/E_f=E_structure-E_compoents
But now we want to include the TS term
S can be calculated from