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Discrete Models: Down to Atoms and Electrons
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-0086-5536
2016 (English)In: Handbook of Software Solutions for ICME, Weinheim, Germany: Wiley-VCH Verlagsgesellschaft, 2016, p. 385-431Chapter in book (Other academic)
Abstract [en]

This chapter reviews some computational methods and software tools available for modeling materials at small scales where the matter exhibits its discrete nature. Discrete models operate on different levels, ranging from the electronic structure and atomistic level to the mesoscopic level at which the discrete objects are molecules or crystal defects rather than the individual atoms. The chapter considers the main methods of atomistic modeling, molecular dynamics (MD) and Monte Carlo (MC), and quantum mechanics (QM) electronic structure methods. It discusses the effective potentials, interatomic interactions, and force fields (FFs), which serve the purpose of passing the physical information between the different levels of modeling. Two atomistic methods are also reviewed. Kinetic MC (KMC) is first introduced as a technique able to link the nanoscale and mesoscale domains but relying heavily on atomistic parameterizations. Then, the powerful MD technique is explained, and some links between both techniques are also hinted.

Place, publisher, year, edition, pages
Weinheim, Germany: Wiley-VCH Verlagsgesellschaft, 2016. p. 385-431
Keywords [en]
atomistic modeling method, discrete dislocation dynamics methodology, discrete modeling, electronic structure method, force fields, kinetic Monte Carlo method, molecular dynamics method, quantum mechanics method
National Category
Theoretical Chemistry Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-200488DOI: 10.1002/9783527693566.ch5ISBN: 9783527339020 (print)OAI: oai:DiVA.org:kth-200488DiVA, id: diva2:1069285
Note

QC 20170201

Available from: 2017-01-27 Created: 2017-01-27 Last updated: 2017-02-01Bibliographically approved

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Publisher's full texthttp://dx.doi.org/10.1002/9783527693566.ch5

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CiteExportLink to record
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