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Nested Sampling for bulk materials

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Nested Sampling was introduced about a decade ago to overcome inefficiencies in existing global sampling algorithms. I will show the results to date in its application to atomistic and molecular systems: clusters, biomolecules and condensed phases. Recently we extended the methodology and are now able to calculate pressure-temperature phase diagrams of materials essentially automatically, without any preexisting knowledge of the solid phases. Comparisons will be made to parallel tempering (replica exchange simulations), and I will discuss the types of questions within the field of molecular simulation for which using Nested Sampling seems to be advantageous.

This talk is part of the Theory - Chemistry Research Interest Group series.

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