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Nested sampling for materials: the case of hard spheres

Partay, L. B., Bartok, A. P. and Csanyi, G. (2014) Nested sampling for materials: the case of hard spheres. Physical Review E, 89. 022302. ISSN 1539-3755

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To link to this item DOI: 10.1103/PhysRevE.89.022302


The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by studying the three dimensional hard sphere model. Having obtained the partition function, we show how easy it is to calculate the compressibility and the free energy as functions of the packing fraction and local order, verifying that the transition to crystallinity has a very small barrier, and that the entropic contribution of jammed states to the free energy is negligible for packing fractions above the phase transition. We quantify the previously proposed schematic phase diagram and estimate the extent of the region of jammed states. We find that within our samples, the maximally random jammed configuration is surprisingly disordered.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:67192
Publisher:American Physical Society


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