Anruo Zhong

Systematic and accurate anharmonic formation free energies of metastable defects via a constrained Bayesian Adaptive Biasing Force framework

Computing the formation free energies of metastable defects at finite temperature remains challenging due to anharmonicity, the multiplicity of basins and the frequent occurrence of migration events. Using the previously introduced constrained Bayesian Adaptive Biasing Force method (BABFc), we establish a practical the...