Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
Abstract
We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree–Fock Hamiltonians in general.
- Authors:
-
- Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
- Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99338, United States
- Publication Date:
- Research Org.:
- Univ. of Minnesota, Minneapolis, MN (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1414779
- Alternate Identifier(s):
- OSTI ID: 1508253
- Grant/Contract Number:
- SC0008666; AC05-76RL01830
- Resource Type:
- Journal Article: Published Article
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Name: Journal of Chemical Theory and Computation Journal Volume: 13 Journal Issue: 9; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Ghosh, Soumen, Andersen, Amity, Gagliardi, Laura, Cramer, Christopher J., and Govind, Niranjan. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians. United States: N. p., 2017.
Web. doi:10.1021/acs.jctc.7b00618.
Ghosh, Soumen, Andersen, Amity, Gagliardi, Laura, Cramer, Christopher J., & Govind, Niranjan. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians. United States. https://doi.org/10.1021/acs.jctc.7b00618
Ghosh, Soumen, Andersen, Amity, Gagliardi, Laura, Cramer, Christopher J., and Govind, Niranjan. 2017.
"Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians". United States. https://doi.org/10.1021/acs.jctc.7b00618.
@article{osti_1414779,
title = {Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians},
author = {Ghosh, Soumen and Andersen, Amity and Gagliardi, Laura and Cramer, Christopher J. and Govind, Niranjan},
abstractNote = {We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree–Fock Hamiltonians in general.},
doi = {10.1021/acs.jctc.7b00618},
url = {https://www.osti.gov/biblio/1414779},
journal = {Journal of Chemical Theory and Computation},
issn = {1549-9618},
number = 9,
volume = 13,
place = {United States},
year = {Tue Sep 12 00:00:00 EDT 2017},
month = {Tue Sep 12 00:00:00 EDT 2017}
}
Web of Science
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