Bulletin of the American Physical Society
APS March Meeting 2022
Monday–Friday, March 14–18, 2022; Chicago
Session Z43: Large-Scale First Principles Atomistic Simulation: Recent Advances and New Challenges
11:30 AM–2:30 PM,
Friday, March 18, 2022
Room: McCormick Place W-375B
Sponsoring Units: DCOMP GDS GSCCM
Chair: Ivan Oleynik, University of South Florida; Aidan Thompson, Sandia National Laboratories
Abstract: Z43.00001 : Automated parameterization of the atomic cluster expansion for predicting phase stability and mechanical properties
11:30 AM–12:06 PM
Three factors are critical for obtaining accurate and transferable ACE, (i) an extensive, diverse and high-quality reference dataset, (ii) a robust and efficient training procedure, and (iii) a thorough validation including assessment of uncertainty. I will show how our parameterization strategy incorporates the three factors and enables near automatic construction and convergence of ACE. I will then discuss ACE for a number of elements, compounds and molecules and review their properties against reference data. Analysis of mechanical properties and automated free energy and phase diagram calculations  will be presented. A perturbation analysis of uncertainties and limitations of the reference data enables error estimates for the phase diagrams.
 R. Drautz, Phys. Rev. B99, 014104 (2019).
 G. Dusson, M. Bachmayr, G. Csanyi, R. Drautz, S. Etter, C. van der Oord, and C. Ortner, (2020), arXiv:1911.03550v3.
 R. Drautz, Phys. Rev. B102, 024104 (2020).
 Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, M. Rinaldi, T. Hammerschmidt, M. Mrovec, A. Thompson, G. Csanyi, C. Ortner, et al., Npj Computational Materials (2021).
 S. Menon, Y. Lysogorskiy, J. Rogal, and R. Drautz, Phys. Rev. Materials 5, 103801 (2021).
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