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Monte Carlo Simulations for Chemical Systems
Linköping University, Department of Mathematics. Linköping University, Faculty of Science & Engineering.
2016 (English)Independent thesis Basic level (degree of Bachelor), 10,5 credits / 16 HE creditsStudent thesis
Abstract [en]

This thesis investigates dierent types of Monte Carlo estimators for use in computationof chemical system, mainly to be used in calculating surface growthand evolution of SiC. Monte Carlo methods are a class of algorithms using randomsampling to numerical solve problems and are used in many cases. Threedierent types of Monte Carlo methods are studied, a simple Monte Carlo estimatorand two types of Markov chain Monte Carlo Metropolis algorithm MonteCarlo and kinetic Monte Carlo. The mathematical background is given for allmethods and they are tested both on smaller system, with known results tocheck their mathematical and chemical soundness and on larger surface systemas an example on how they could be used

Place, publisher, year, edition, pages
2016. , p. 29
Series
LiTH-MAT-EX ; 2016/07
Keywords [en]
Monte Carlo, Markov chain Monte Carlo, Metropolis algorith, Kinetic Monte Carlo, ilicon Carbide.
National Category
Computational Mathematics
Identifiers
URN: urn:nbn:se:liu:diva-132811ISRN: LiTH-MAT-EX--2016/07--SEOAI: oai:DiVA.org:liu-132811DiVA, id: diva2:1050490
Subject / course
Mathematics
Presentation
2016-11-15, Beurling, Hus B 13 Valla, Linköping, 15:15 (Swedish)
Supervisors
Examiners
Available from: 2017-02-13 Created: 2016-11-29 Last updated: 2017-02-13Bibliographically approved

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fulltext(1665 kB)382 downloads
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CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf