ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Phase diagrams from first principles using nested sampling

Date: 19.03.2015
Time: 2:00 p.m.
Place: Seminar room IC 02-722

Gábor Csány, Engineering Laboratory, University of Cambridge, Cambridge, United Kingdom

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, focusing on 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.

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