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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach

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Title
Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach
Author
Lee, In SeongFilatov, MichaelMin, Seung Kyu
Issue Date
2019-05
Publisher
American Chemical Society
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.15, no.5, pp.3021 - 3032
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/26886
URL
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00132
DOI
10.1021/acs.jctc.9b00132
ISSN
1549-9618
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SNS_Journal Papers
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