There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 3032 | - |
dc.citation.number | 5 | - |
dc.citation.startPage | 3021 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 15 | - |
dc.contributor.author | Lee, In Seong | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.date.accessioned | 2023-12-21T19:09:59Z | - |
dc.date.available | 2023-12-21T19:09:59Z | - |
dc.date.created | 2019-05-29 | - |
dc.date.issued | 2019-05 | - |
dc.description.abstract | The spin-restricted ensemble-referenced Kohn-Sham (REKS) method and its state-interaction state averaged variant (SI-SA-REKS, or SSR) provide computational platform for seamless inclusion of multireference effects into the density functional calculations. The SSR method enables an accurate calculation of the vertical excitation energies for the molecules with multireference ground states and describes conical intersections between the ground and excited states with the accuracy matching the most sophisticated ab initio multireference wave function methods. In this work, the SSR method is formulated and implemented in the context of the long-range corrected density functional tight binding (LC-DFTB) approach. The new LC-DFTB/SSR method enables calculation of the excited electronic states and the S-1/S-0 conical intersections of very large molecules. The LC-DFTB/SSR method is benchmarked against vertical excitation energies and conical intersection energies and geometries of several organic molecules with pi/pi* and n/pi* transitions. It is demonstrated that the LC-DFTB/SSR method describes these molecules with reasonable accuracy, which can be considerably improved by a slight modification of the LC-DFTB spin polarization parameters. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.15, no.5, pp.3021 - 3032 | - |
dc.identifier.doi | 10.1021/acs.jctc.9b00132 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.scopusid | 2-s2.0-85065740845 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/26886 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/acs.jctc.9b00132 | - |
dc.identifier.wosid | 000468242900023 | - |
dc.language | 영어 | - |
dc.publisher | American Chemical Society | - |
dc.title | Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | GRAPHICAL PROCESSING UNITS | - |
dc.subject.keywordAuthor | POTENTIAL-ENERGY SURFACES | - |
dc.subject.keywordAuthor | OPTIMIZING CONICAL INTERSECTIONS | - |
dc.subject.keywordAuthor | 2ND-ORDER PERTURBATION-THEORY | - |
dc.subject.keywordAuthor | MOTION COUPLED-CLUSTER | - |
dc.subject.keywordAuthor | GROUND-STATE ENERGIES | - |
dc.subject.keywordAuthor | QUANTUM-CHEMISTRY | - |
dc.subject.keywordAuthor | EXCITED-STATES | - |
dc.subject.keywordAuthor | MODEL | - |
dc.subject.keywordAuthor | MULTIREFERENCE | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.