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Benchmarking Post-H...
Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines : An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches
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- Knippenberg, Stefan (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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- Gieseking, Rebecca L. (författare)
- Georgia Institute Technology, GA 30332 USA; Georgia Institute Technology, GA 30332 USA; Northwestern University, IL 60208 USA
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- Rehn, Dirk (författare)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten
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- Mukhopadhyay, Sukrit (författare)
- Georgia Institute Technology, GA 30332 USA; Georgia Institute Technology, GA 30332 USA; Dow Chemistry Co USA, MI 48674 USA
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- Dreuw, Andreas (författare)
- Heidelberg University, Germany
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- Bredas, Jean-Luc (författare)
- Georgia Institute Technology, GA 30332 USA; Georgia Institute Technology, GA 30332 USA; King Abdullah University of Science and Technology, Saudi Arabia
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(creator_code:org_t)
- 2016-10-17
- 2016
- Engelska.
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society. - 1549-9618 .- 1549-9626. ; 12:11, s. 5465-5476
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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. For a series of model polymethines, we compare several algebraic diagrammatic construction (ADC) schemes for the polarization propagator with approximate second-order coupled cluster (CC2) theory, the widely used INDO/MRDCI approach and the symmetry adapted cluster configuration interaction (SAC-CI) algorithm incorporating singles and doubles linked excitation operators (SAC-CI SD-R). We focus in particular on the ground-to-excited state transition dipole moments and the corresponding state dipole moments, since these quantities are found to be of utmost importance for an effective description of the third-order polarizability gamma and two-photon absorption spectra. A sum-overstates expression has been used, which is, found to quickly converge. While ADC(3/2) has been found to be the most appropriate method to calculate these properties, CC2 performs poorly.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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