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Constant-pressure nested sampling with atomistic dynamics
Robert J. N. Baldock, Noam Bernstein, K. Michael Salerno +2
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementat…
Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables
Noam Bernstein, Thomas Stecher, Gábor Csányi
We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian…
Free energy surface reconstruction from umbrella samples using Gaussian process regression
Thomas Stecher, Noam Bernstein, Gábor Csányi
We demonstrate how the Gaussian process regression approach can be used to efficiently reconstruct free energy surfaces from umbrella sampling simulations. By making a prior assump…