Optimizing atomic structures through geno-mathematical programming

DOI10.4208/CICP.OA-2017-0253MaRDI QIDQ5161391zbMATH OpenOpenAlexWikidataFDO

Authors Antti Lahti, Kalevi Kokko, Ralf Östermark

Publication date 29 October 2021

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.4208/cicp.oa-2017-0253

zbMATH Keywords

bulk silicongeno-mathematical programmingoptimizationsemi-empirical potential

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Applications to the sciences (65Z05) Statistical mechanics of crystals (82D25) Basic methods in statistical mechanics (82M99) Approximation methods and heuristics in mathematical programming (90C59)

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Cites work

• A multipurpose parallel genetic hybrid algorithm for nonlinear nonconvex programming problems
• Fast parallel algorithms for short-range molecular dynamics
• How to predict very large and complex crystal structures
• scientific article; zbMATH DE number 3163305 (Why is no real title available?)
• scientific article; zbMATH DE number 3497315 (Why is no real title available?)
• scientific article; zbMATH DE number 194544 (Why is no real title available?)
• Hybrid-optimization strategy for the communication of large-scale kinetic Monte Carlo simulation
• Optimization by simulated annealing

Cited in

(3)

• A genetic algorithm based inverse band structure method for semiconductor alloys
• Application of optimization methods for finding equilibrium states of two-dimensional crystals
• Optimization of transition state structures using genetic algorithms

Describes a project that uses

Uses Software

• ReaxFF

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