Benchmarking post-hartree-fock methods to describe the nonlinear optical properties of polymethines: an investigation of the accuracy of algebraic diagrammatic construction (ADC) approaches
Third-order nonlinear optical (NLO) properties of polymethine dyes have been widely studied for applications such as all-optical switching. However, the limited accuracy of the current computational methodologies has prevented a comprehensive understanding of the nature of the lowest excited states...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
October 7, 2016
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| In: |
Journal of chemical theory and computation
Year: 2016, Volume: 12, Issue: 11, Pages: 5465-5476 |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.6b00615 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1021/acs.jctc.6b00615
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| Author Notes: | Stefan Knippenberg, Rebecca L. Gieseking, Dirk R. Rehn, Sukrit Mukhopadhyay, Andreas Dreuw, and Jean-Luc Brédas |
| Summary: | Third-order nonlinear optical (NLO) properties of polymethine dyes have been widely studied for applications such as all-optical switching. However, the limited accuracy of the current computational methodologies has prevented a comprehensive understanding of the nature of the lowest excited states and their influence on the molecular optical and NLO properties. Here, attention is paid to the lowest excited-state energies and their energetic ratio, as these characteristics impact the figure-of-merit for all-optical switching. |
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| Item Description: | Gesehen am 04.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1549-9626 |
| DOI: | 10.1021/acs.jctc.6b00615 |