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dc.contributor.authorMeng, Sheng
dc.contributor.authorKaxiras, Efthimios
dc.date.accessioned2019-09-20T17:27:38Z
dc.date.issued2008
dc.identifier.citationMeng, Sheng, and Efthimios Kaxiras. 2008. “Real-Time, Local Basis-Set Implementation of Time-Dependent Density Functional Theory for Excited State Dynamics Simulations.” The Journal of Chemical Physics 129 (5): 54110. https://doi.org/10.1063/1.2960628.
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.issn1520-9032
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41384023*
dc.description.abstractWe present a method suitable for large-scale accurate simulations of excited state dynamics within the framework of time-dependent density functional theory (DFT). This is achieved by employing a local atomic basis-set representation and real-time propagation of excited state wave functions. We implement the method within SIESTA, a standard ground-state DFT package with local atomic basis, and demonstrate its potential for realistic and accurate excited state dynamics simulations using small and medium-sized molecules as examples (H-2, CO, O-3, and indolequinone). The method can be readily applied to problems involving nanostructures and large biomolecules.
dc.language.isoen_US
dc.publisherAIP Publishing
dash.licenseLAA
dc.titleReal-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
dc.typeJournal Article
dc.description.versionVersion of Record
dc.relation.journalThe Journal of Chemical Physics
dash.depositing.authorKaxiras, Efthimios::2866c62f1d7e85db187eaf76c6f5ce68::600
dc.date.available2019-09-20T17:27:38Z
dash.workflow.comments1Science Serial ID 106668
dc.identifier.doi10.1063/1.2960628
dash.source.volume129;5
dash.source.page54110


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