Performance of DFT methods in the calculation of optical spectra of chromophores

Jan Andzelm; Adam Rawlett; Joseph Dougherty; Niranjan Govind; Roi Baer

doi:10.1109/DoD.HPCMP.UGC.2008.80

Performance of DFT methods in the calculation of optical spectra of chromophores

Jan Andzelm^*, Adam Rawlett, Joseph Dougherty, Niranjan Govind, Roi Baer

^*Corresponding author for this work

Institute of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Scopus citations

Abstract

We present electronic structure calculations on the ultraviolet/visible (UV-Vis) spectra of highly active pushpull chromophores. In particular, we have implemented and applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. We have implemented this functional in the NWChem program package. The UV-Vis spectra obtained with the BNL functional are found to be superior compared with other density functional theory (DFT) functionals. The method captures the charge-transfer states particularly well while the π-π ^* excitations are less accurate. Consideration of the chromophore conformations also improves the strength of the π-π ^* excitations.

Original language	English
Title of host publication	2008 Proceedings of the Department of Defense High Performance Computing Modernization Program
Subtitle of host publication	Users Group Conference - Solving the Hard Problems
Pages	235-240
Number of pages	6
DOIs	https://doi.org/10.1109/DoD.HPCMP.UGC.2008.80
State	Published - 2008
Event	2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems - Seattle, WA, United States Duration: 14 Jul 2007 → 17 Jul 2007

Publication series

Name	2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems

Conference

Conference	2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems
Country/Territory	United States
City	Seattle, WA
Period	14/07/07 → 17/07/07

Access to Document

10.1109/DoD.HPCMP.UGC.2008.80

Cite this

Andzelm, J., Rawlett, A., Dougherty, J., Govind, N., & Baer, R. (2008). Performance of DFT methods in the calculation of optical spectra of chromophores. In 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems (pp. 235-240). Article 4755871 (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems). https://doi.org/10.1109/DoD.HPCMP.UGC.2008.80

Andzelm, Jan ; Rawlett, Adam ; Dougherty, Joseph et al. / Performance of DFT methods in the calculation of optical spectra of chromophores. 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 2008. pp. 235-240 (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems).

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title = "Performance of DFT methods in the calculation of optical spectra of chromophores",

abstract = "We present electronic structure calculations on the ultraviolet/visible (UV-Vis) spectra of highly active pushpull chromophores. In particular, we have implemented and applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. We have implemented this functional in the NWChem program package. The UV-Vis spectra obtained with the BNL functional are found to be superior compared with other density functional theory (DFT) functionals. The method captures the charge-transfer states particularly well while the π-π * excitations are less accurate. Consideration of the chromophore conformations also improves the strength of the π-π * excitations.",

author = "Jan Andzelm and Adam Rawlett and Joseph Dougherty and Niranjan Govind and Roi Baer",

year = "2008",

doi = "10.1109/DoD.HPCMP.UGC.2008.80",

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series = "2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems",

pages = "235--240",

booktitle = "2008 Proceedings of the Department of Defense High Performance Computing Modernization Program",

note = "2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems ; Conference date: 14-07-2007 Through 17-07-2007",

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Andzelm, J, Rawlett, A, Dougherty, J, Govind, N & Baer, R 2008, Performance of DFT methods in the calculation of optical spectra of chromophores. in 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems., 4755871, 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems, pp. 235-240, 2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems, Seattle, WA, United States, 14/07/07. https://doi.org/10.1109/DoD.HPCMP.UGC.2008.80

Performance of DFT methods in the calculation of optical spectra of chromophores. / Andzelm, Jan; Rawlett, Adam; Dougherty, Joseph et al.
2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 2008. p. 235-240 4755871 (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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Andzelm J, Rawlett A, Dougherty J, Govind N, Baer R. Performance of DFT methods in the calculation of optical spectra of chromophores. In 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 2008. p. 235-240. 4755871. (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems). doi: 10.1109/DoD.HPCMP.UGC.2008.80

Performance of DFT methods in the calculation of optical spectra of chromophores

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