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physics.comp-ph2019
Iterative unbiasing of quasi-equilibrium sampling
Federico Giberti, Bingqing Cheng, Gareth Aneurin Tribello +1
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation t…
physics.comp-ph2019★ 14 cited
Machine-learning of atomic-scale properties based on physical principles
Michele Ceriotti, Michael J. Willatt, Gábor Csányi
We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the li…