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dc.contributor.authorVeit, Maxen
dc.date.accessioned2018-08-30T07:50:14Z
dc.date.available2018-08-30T07:50:14Z
dc.date.issued2015-09-25en
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/279032
dc.description.abstractLocality is a basic requirement for most modern methods for modelling systems of thousands of atoms or more. Despite its widespread use, the assumption of locality remains largely unfounded in the underlying quantum mechanical description. This work presents an algorithm for quantifying the locality of forces in a general molecular system. The algorithm was tested on linear hydrocarbon systems; it confirmed the locality of the tight-binding model DFTB and quantified the extent to which chemical changes, such as bond conjugation and oxygen addition, introduce long-range effects within the more accurate DFT model. The results motivated the development of an intramolecular hydrocarbon potential using the GAP machine learning method; the new potential is a promising alternative to existing models used in hydrocarbon simulation.en
dc.rightsAttribution-ShareAlike 4.0 Internationalen
dc.rightsAttribution-ShareAlike 4.0 Internationalen
dc.rightsAttribution-ShareAlike 4.0 Internationalen
dc.rightsAttribution-ShareAlike 4.0 Internationalen
dc.rightsAttribution-ShareAlike 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-sa/4.0/en
dc.subjectlocalityen
dc.subjectmachine learningen
dc.subjectDFTen
dc.subjectmolecular dynamicsen
dc.subjecthydrocarbonsen
dc.subjectGaussian processesen
dc.titleLocality of forces in molecular systemsen
dc.typeThesis
dc.type.qualificationnameMaster of Science (MSc)en
dc.publisher.institutionUniversity of Cambridgeen
dc.publisher.departmentDepartment of Physicsen
dc.publisher.departmentChurchill
dc.identifier.doi10.17863/CAM.26416
rioxxterms.licenseref.startdate2015-09-25en
dc.contributor.orcidVeit, Max [0000-0001-7813-4015]
rioxxterms.typeThesisen
dc.publisher.collegeDepartment of Engineering
dc.type.qualificationtitleMPhil in Scientific Computingen
pubs.funder-project-idEPSRC (1602415)
cam.supervisorCsanyi, Gabor


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Attribution-ShareAlike 4.0 International
Except where otherwise noted, this item's licence is described as Attribution-ShareAlike 4.0 International