Cluster expansion made easy with Bayesian compressive sensing

Hart, Gus; Nelson, Lance; Ozoliņš, Vidvuds; Reese, Shane; Zhou, Fei

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Year

2013

Source Name

bfcc13

Contacts

Hart, Gus

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4k DFT calculations for solid AgPd, CuPt and AgPt FCC superstructures. DFT/PBE energy, forces and stresses for cell sizes 1-16 across all compositions including primitive cells.