GPU-based acceleration of free energy calculations in solid state physics

Published: 1 January 2015| Version 1 | DOI: 10.17632/6976zxctpv.1
Michał Januszewski, Andrzej Ptok, Dawid Crivelli, Bartłomiej Gardas


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Obtaining a thermodynamically accurate phase diagram through numerical calculations is a computationally expensive problem that is crucially important to understanding the complex phenomena of solid state physics, such as superconductivity. In this work we show how this type of analysis can be significantly accelerated through the use of modern GPUs. We illustrate this with a concrete example of free energy calculation in multi-band iron-based superconductors, known to exhibit a superconducti... Title of program: Free_Energy Catalogue Id: AEVX_v1_0 Nature of problem GPU-accelerated free energy calculations in multi-band iron-based superconductor models. Versions of this program held in the CPC repository in Mendeley Data AEVX_v1_0; Free_Energy; 10.1016/j.cpc.2015.02.012



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