Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

DOI10.1016/j.cpc.2020.107337MaRDI QIDQ6488615

Ankit Mishra, Aravind Krishnamoorthy, Aiichiro Nakano, Rajiv K. Kalia, Nicholas Grabar, Nitish Baradwaj, Priya Vashishta

Publication date: 22 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

multi-objective optimization genetic algorithm molecular dynamics thermal conductivity forcefield parameterization

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Multi-objective and goal programming (90C29) Approximation methods and heuristics in mathematical programming (90C59) Computational molecular dynamics in statistical mechanics (82M37) Mathematical modeling or simulation for problems pertaining to operations research and mathematical programming (90-10)

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