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Communication Papers of the 21st Conference on Computer Science and Intelligence Systems (FedCSIS)

Annals of Computer Science and Information Systems, Volume 49

Software System for Optimization of Metallic Nanostructures

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DOI: http://dx.doi.org/10.15439/2026F4023

Citation: Rossen Mikhov, , , ,

Full text

Abstract. A software system for numerical optimization of metallic nanostructures using Monte Carlo methods is presented in this paper. It is designed for high performance and flexibility, allowing the construction of complex experiment plans combining multiple Monte Carlo algorithms and for systematic variation of their parameters. The system runs on Linux and Windows operating systems, and is compatible with a wide range of existing software packages using the standard XYZ file format for atomic configurations. It has been used for modeling and optimization of various metallic and bimetallic nanostructures from 150 to 16,000 atoms, including nanoparticles, nanowires, nanofilms and nanocages.

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