mycoreobjectrosdok_disshab_0000002127rosdok_disshab_0000002127rosdokdisshabrosdok_derivate_00000682922023-08-08T10:10:14.314Z2019-07-16T12:31:37.236ZadministratoreditorDpublished1rosdok_derivate_0000068292truetruederivate_types:fulltextVolltextfulltextwf_edit_epub wf_register_epubstate:publishedstate:publishedveröffentlichtpublishedrosdok/id000024841669243362Oau2019-07-162023-08-05T19:12:47ZrdaConverted from PICA to MODS using Pica2Mods XSLT Transformer 2.7 [SCM: "0c0e7a3c226a4a0cbcbec39b493c3c5257339ab8" "v2.7" "2023-08-04T00:00:00+0200"] with mode 'DEFAULT'.DissertationHochschulschriftTrajectory-based approaches to vibronic spectroscopy of molecular systemsThe goal of this thesis is to bridge the gap between the two standard theoretical approaches to vibronic spectroscopy via trajectory-based methods. As the starting point, a generalized time-correlation function is introduced and the ring-polymer molecular dynamics method is generalized to vibronic transitions, yielding an improvement over known classical approximations. Further, the vibronic spectrum is evaluated via the Matsubara dynamics. Employing an ad-hoc modification, the sign problem of the Matsubara method can be circumvented and the spectra of model systems are adequately simulated.SvenKarsten1989 -VerfasserInaut1190746840OliverKühn1964 -AkademischeR BetreuerIndgs1410564870000-0002-5132-2961MarioBarbattiAkademischeR BetreuerIndgs10663968840000-0001-9336-6607EitanGevaAkademischeR BetreuerIndgs38329-6Universität Rostock1419 -Grad-verleihende Institutiondgg2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgghttp://purl.uni-rostock.de/rosdok/id00002484urn:nbn:de:gbv:28-rosdok_id00002484-610.18453/rosdok_id00002484530 PhysikMathematisch-Naturwissenschaftliche Fakultätalle Rechte vorbehaltenNutzungsrechte erteiltLizenz Metadaten: CC0frei zugänglich (Open Access)en2018Universität RostockRostockmonographic201920182019Universitätsbibliothek RostockRostock2019Universitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00002484Enthält ZeitschriftenartikelOliver Kühn (Universität Rostock, Institut für Physik) ; Mario Barbatti (Aix-Marseille Université, Institut de Chimie Radicalaire) ; Eitan Geva (University of Michigan, Department of Chemistry)vorgelegt von Sven KarstenUQ 5600SchwingungsspektroskopiePfadintegralUltraviolettspektroskopieRöntgenspektroskopieQuantendynamische Halbgruppedoctype:epubdoctype:epubDokumenttypDocument typedoctype:epub.dissertationdoctype:epub.dissertationDissertationdoctoral thesisdiniPublType:doctoralThesis diniPublType2022:PhDThesis XMetaDissPlusThesisLevel:thesis.doctoralinfo:eu-repo/semantics/doctoralThesisdocumentnatureOfContent:ppn_105825778natureOfContent:ppn_105825778HochschulschriftdiniPublType2022:DoctoralThesisdiniPublType2022:DoctoralThesisDissertation oder HabilitationDoctoral thesisDRIVERdiniPublType2022:PhDThesisdiniPublType2022:PhDThesisDissertationPhD thesisKDSF (Pu34)XMetaDissPlusThesisLevel:thesis.doctoralXMetaDissPlusThesisLevel:thesis.doctoralDoktorarbeitdoctoral thesisSDNB:530SDNB:530530 Physik530 Physicsinstitution:unirostockinstitution:unirostockUniversität RostockUniversity of RostockUniversität RostockUniversität RostockUni.Rostockhttp://d-nb.info/gnd/38329-6institution:unirostock.mnfinstitution:unirostock.mnfMathematisch-Naturwissenschaftliche FakultätFaculty of Mathematics and Natural SciencesUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätMathematisch-Natur-<br />wissenschaftliche FakultätUni.Rostock.Fakultaet.MNFhttp://d-nb.info/gnd/2147083-2licenseinfo:worklicenseinfo:workWerkworklicenseinfo:work.rightsreservedlicenseinfo:work.rightsreservedalle Rechte vorbehaltenall rights reserved/creativecommons/r/reserved/0.9/88x31.png[DE-28]Urheberrechtsschutz 1.0$gRights Statements$uhttp://rightsstatements.org/vocab/InC/1.0/http://rightsstatements.org/vocab/InC/1.0/http://rightsstatements.org/vocab/InC/1.0/licenseinfo:depositlicenseinfo:depositVeröffentlichungsgenehmigungpermission to storelicenseinfo:deposit.rightsgrantedlicenseinfo:deposit.rightsgrantedNutzungsrechte erteiltrights grantedlicenseinfo:metadatalicenseinfo:metadataLizenzen für Metadatenlicenseinfo:metadata.cc0licenseinfo:metadata.cc0Lizenz Metadaten: CC0license metadata: CC0/creativecommons/p/zero/1.0/88x31.pnghttps://creativecommons.org/publicdomain/zero/1.0/accesscondition:openaccessaccesscondition:openaccessfrei zugänglich (Open Access)open accesshttp://purl.org/coar/access_right/c_abf2OAfreeinfo:eu-repo/semantics/openAccess[DE-28]Open Access$gControlled Vocabulary for Access Rights$uhttp://purl.org/coar/access_right/c_abf2rfc5646:enrfc5646:enEnglischEnglishengengTrajectory-based approaches to vibronic spectroscopy of molecular systemsTrajectory-based approaches to vibronic spectroscopy of molecular systemsgnd:1190746840gnd:141056487orcid:0000-0002-5132-2961gnd:1066396884orcid:0000-0001-9336-6607gnd:38329-6gnd:2147083-2gnd:1190746840gnd:141056487orcid:0000-0002-5132-2961gnd:1066396884orcid:0000-0001-9336-6607gnd:38329-6gnd:2147083-2rosdok_disshab_0000002127-d3854263e52gnd:1190746840Sven KarstenSven Karstenrosdok_disshab_0000002127-d3854263e66gnd:141056487orcid:0000-0002-5132-2961Oliver KühnOliver Kühnrosdok_disshab_0000002127-d3854263e82gnd:1066396884orcid:0000-0001-9336-6607Mario BarbattiMario Barbattirosdok_disshab_0000002127-d3854263e96Eitan GevaEitan Gevarosdok_disshab_0000002127-d3854263e107gnd:38329-6Universität RostockUniversität Rostockrosdok_disshab_0000002127-d3854263e118gnd:2147083-2Universität Rostock Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätSven KarstenOliver KühnMario BarbattiEitan GevaUniversität RostockUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätSven KarstenOliver KühnMario BarbattiEitan GevaUniversität RostockUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätSven KarstenRostockUniversität Rostockepub.dissertationhttp://purl.uni-rostock.de/rosdok/id00002484urn:nbn:de:gbv:28-rosdok_id00002484-610.18453/rosdok_id00002484UQ 5600SchwingungsspektroskopiePfadintegralUltraviolettspektroskopieRöntgenspektroskopieQuantendynamische HalbgruppeThe goal of this thesis is to bridge the gap between the two standard theoretical approaches to vibronic spectroscopy via trajectory-based methods. As the starting point, a generalized time-correlation function is introduced and the ring-polymer molecular dynamics method is generalized to vibronic transitions, yielding an improvement over known classical approximations. Further, the vibronic spectrum is evaluated via the Matsubara dynamics. Employing an ad-hoc modification, the sign problem of the Matsubara method can be circumvented and the spectra of model systems are adequately simulated.20182018Enthält ZeitschriftenartikelOliver Kühn (Universität Rostock, Institut für Physik) ; Mario Barbatti (Aix-Marseille Université, Institut de Chimie Radicalaire) ; Eitan Geva (University of Michigan, Department of Chemistry)vorgelegt von Sven Karstenepub.dissertation1 Karsten_Dissertation_2019.pdf 7661804 864b70cbaddd9e2c208a9e8362aa5d08 rosdok/id000024841669243362Oau2019-07-162023-08-05T19:12:47ZrdaConverted from PICA to MODS using Pica2Mods XSLT Transformer 2.7 [SCM: "0c0e7a3c226a4a0cbcbec39b493c3c5257339ab8" "v2.7" "2023-08-04T00:00:00+0200"] with mode 'DEFAULT'.DissertationHochschulschriftTrajectory-based approaches to vibronic spectroscopy of molecular systemsThe goal of this thesis is to bridge the gap between the two standard theoretical approaches to vibronic spectroscopy via trajectory-based methods. As the starting point, a generalized time-correlation function is introduced and the ring-polymer molecular dynamics method is generalized to vibronic transitions, yielding an improvement over known classical approximations. Further, the vibronic spectrum is evaluated via the Matsubara dynamics. Employing an ad-hoc modification, the sign problem of the Matsubara method can be circumvented and the spectra of model systems are adequately simulated.SvenKarsten1989 -VerfasserInaut1190746840OliverKühn1964 -AkademischeR BetreuerIndgs1410564870000-0002-5132-2961MarioBarbattiAkademischeR BetreuerIndgs10663968840000-0001-9336-6607EitanGevaAkademischeR BetreuerIndgs38329-6Universität Rostock1419 -Grad-verleihende Institutiondgg2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgghttp://purl.uni-rostock.de/rosdok/id00002484urn:nbn:de:gbv:28-rosdok_id00002484-610.18453/rosdok_id00002484530 PhysikMathematisch-Naturwissenschaftliche Fakultätalle Rechte vorbehaltenNutzungsrechte erteiltLizenz Metadaten: CC0frei zugänglich (Open Access)en2018Universität RostockRostockmonographic201920182019Universitätsbibliothek RostockRostock2019Universitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00002484Enthält ZeitschriftenartikelOliver Kühn (Universität Rostock, Institut für Physik) ; Mario Barbatti (Aix-Marseille Université, Institut de Chimie Radicalaire) ; Eitan Geva (University of Michigan, Department of Chemistry)vorgelegt von Sven KarstenUQ 5600SchwingungsspektroskopiePfadintegralUltraviolettspektroskopieRöntgenspektroskopieQuantendynamische Halbgruppe 2019-07-16T12:31:37.236Z 2023-08-08T10:10:14.314Z 2023-08-18T10:10:14.319Z {"identifier":"rosdok/id00002484","type":"local_id","additional":"","service":"MCRLocalID","created":"2019-07-16T12:31:37.303Z"} editorD {"identifier":"http://purl.uni-rostock.de/rosdok/id00002484","type":"purl","additional":"","service":"RosDokPURL","created":"2019-07-17T12:16:07.132Z","registered":"2019-07-17T12:16:07.132Z"} {"identifier":"10.18453/rosdok_id00002484","type":"doi","additional":"","service":"RosDokDOI","created":"2019-07-17T12:16:08.417Z","registered":"2019-07-17T12:16:08.417Z"} {"identifier":"urn:nbn:de:gbv:28-rosdok_id00002484-6","type":"dnbUrn","additional":"","service":"RosDokURN","created":"2019-07-16T12:31:37.353Z","registered":"2019-07-17T02:29:27.517Z"} administratorfulltextfile/rosdok_disshab_0000002127/rosdok_derivate_0000068292/Karsten_Dissertation_2019.pdfTrajectory-based approaches to vibronic spectroscopy of molecular systemsTrajectory-based approaches to vibronic spectroscopy of molecular systemsgnd:1190746840gnd:141056487orcid:0000-0002-5132-2961gnd:1066396884orcid:0000-0001-9336-6607gnd:38329-6gnd:2147083-2gnd:1190746840gnd:141056487orcid:0000-0002-5132-2961gnd:1066396884orcid:0000-0001-9336-6607gnd:38329-6gnd:2147083-2rosdok_disshab_0000002127-d3854263e52gnd:1190746840Sven KarstenSven Karstenrosdok_disshab_0000002127-d3854263e66gnd:141056487orcid:0000-0002-5132-2961Oliver KühnOliver Kühnrosdok_disshab_0000002127-d3854263e82gnd:1066396884orcid:0000-0001-9336-6607Mario BarbattiMario Barbattirosdok_disshab_0000002127-d3854263e96Eitan GevaEitan Gevarosdok_disshab_0000002127-d3854263e107gnd:38329-6Universität RostockUniversität Rostockrosdok_disshab_0000002127-d3854263e118gnd:2147083-2Universität Rostock Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätSven KarstenOliver KühnMario BarbattiEitan GevaUniversität RostockUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätSven KarstenOliver KühnMario BarbattiEitan GevaUniversität RostockUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätSven KarstenRostockUniversität Rostockepub.dissertationhttp://purl.uni-rostock.de/rosdok/id00002484urn:nbn:de:gbv:28-rosdok_id00002484-610.18453/rosdok_id00002484UQ 5600SchwingungsspektroskopiePfadintegralUltraviolettspektroskopieRöntgenspektroskopieQuantendynamische HalbgruppeThe goal of this thesis is to bridge the gap between the two standard theoretical approaches to vibronic spectroscopy via trajectory-based methods. As the starting point, a generalized time-correlation function is introduced and the ring-polymer molecular dynamics method is generalized to vibronic transitions, yielding an improvement over known classical approximations. Further, the vibronic spectrum is evaluated via the Matsubara dynamics. Employing an ad-hoc modification, the sign problem of the Matsubara method can be circumvented and the spectra of model systems are adequately simulated.20182018Enthält ZeitschriftenartikelOliver Kühn (Universität Rostock, Institut für Physik) ; Mario Barbatti (Aix-Marseille Université, Institut de Chimie Radicalaire) ; Eitan Geva (University of Michigan, Department of Chemistry)vorgelegt von Sven Karsten[xslt]Saxonrosdok/id00002484https://purl.uni-rostock.de/rosdok/id00002484166924336210.18453/rosdok_id00002484urn:nbn:de:gbv:28-rosdok_id00002484-6Sven KarstenKarsten SvenTrajectory-based approaches to vibronic spectroscopy of molecular systemsDissertationdoctoral thesisUniversität Rostock, 2018The goal of this thesis is to bridge the gap between the two standard theoretical approaches to vibronic spectroscopy via trajectory-based methods. As the starting point, a generalized time-correlation function is introduced and the ring-polymer molecular dynamics method is generalized to vibronic…Sven KarstenTrajectory-based approaches to vibronic spectroscopy of molecular systemsUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00002484SvenKarsten1989 -VerfasserInaut1190746840OliverKühn1964 -AkademischeR BetreuerIndgs1410564870000-0002-5132-2961MarioBarbattiAkademischeR BetreuerIndgs10663968840000-0001-9336-6607EitanGevaAkademischeR BetreuerIndgs38329-6Universität Rostock1419 -Grad-verleihende Institutiondgg2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg[purl]http://purl.uni-rostock.de/rosdok/id00002484[urn]urn:nbn:de:gbv:28-rosdok_id00002484-6[doi]10.18453/rosdok_id00002484open_access20182018epoch:21th_centuryrfc5646:endoctype:epub.dissertationaccesscondition:openaccessSDNB:530institution:unirostock.mnfstate:published