Optimization methods as applied to parametric identification of interatomic potentials

DOI10.1134/S0965542514120021zbMATH Open1328.82051MaRDI QIDQ889221FDOQ889221

Authors: K. K. Abgaryan, M. A. Posypkin 

Publication date: 6 November 2015

Published in: Computational Mathematics and Mathematical Physics (Search for Journal in Brave)

zbMATH Keywords

objective functiongradient methodsoptimization methodsparametric identificationTersoff potential

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Crystalline structure (74E15)

Cites Work

• Numerical methods for finding global extrema (Case of a non-uniform mesh)

Cited In (5)

• Application of the fast automatic differentiation for calculation of gradients of material's bulk modulus and shear modulus
• Optimization techniques in energy calculations involving the Hartree-Fock density matrix
• Geometric filtering of pairwise atomic interactions applied to the design of efficient statistical potentials
• Application of optimization methods for finding equilibrium states of two-dimensional crystals
• Gradient type optimization methods for electronic structure calculations

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