Optimization methods as applied to parametric identification of interatomic potentials

DOI10.1134/S0965542514120021MaRDI QIDQ889221zbMATHFDO

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)

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

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