Systematic and accurate anharmonic formation free energies of metastable defects via a constrained Bayesian Adaptive Biasing Force framework
This paper introduces a constrained Bayesian Adaptive Biasing Force (BABFc) framework that enables the systematic, accurate, and efficient calculation of anharmonic formation free energies for metastable defects in complex, highly anharmonic energy landscapes without requiring defect-specific collective variables, as demonstrated through extensive applications to interstitial and vacancy configurations in bcc -Fe.