Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations
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COMPUTER PHYSICS COMMUNICATIONS
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Krishnamoorthy, A., Mishra, A., Grabar, N., Baradwaj, N., Kalia, R. K., Nakano, A., & Vashishta, P.
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Krishnamoorthy, Aravind||Mishra, Ankit||Grabar, Nicholas||Baradwaj, Nitish||Kalia, Rajiv K||Nakano, Aiichiro||Vashishta, Priya
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Forcefield Parameterization
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Genetic Algorithm
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Molecular Dynamics
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Multi-objective Optimization
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Thermal Conductivity
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http://dx.doi.org/10.1016/j.cpc.2020.107337
