Berlin 2015 – scientific programme
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DY: Fachverband Dynamik und Statistische Physik
DY 15: Statistical Physics - general
DY 15.3: Talk
Tuesday, March 17, 2015, 10:00–10:15, BH-N 334
Calculating the density of states for materials with nested sampling — •Robert Baldock1, Livia Bartók-Pártay2, Albert Bartók-Pártay3, Mike Payne1, and Gábor Csányi3 — 1Department of Physics, University of Cambridge — 2Department of Chemistry, University of Cambridge — 3Department of Engineering, University of Cambridge
We present the developed nested sampling algorithm for calculating the density of states of materials. Having obtained the density of states, one can calculate the partition function and perform statistical mechanics in full. We demonstrate calculation of the complete pressure-temperature phase diagram for aluminium (using an EAM potential), and a binary Lennard-Jones ``alloy'' that exhibits an order-disorder transition.
Thermal distributions for virtually any structural quantity can be calculated from the output of Nested Sampling. Such distributions are obtained in seconds at any temperature.