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Title: 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:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1];  [2]
+ Show Author Affiliations
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
  2. 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:
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.
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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
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Ghosh, Soumen, Andersen, Amity, Gagliardi, Laura, Cramer, Christopher J., and Govind, Niranjan. Tue . "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.
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@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},
journal = {Journal of Chemical Theory and Computation},
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}
}
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Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters
journal, November 2013

  • Saha, Arjun; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 1
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
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Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data
journal, March 2005

  • Krüger, Thomas; Elstner, Marcus; Schiffels, Peter
  • The Journal of Chemical Physics, Vol. 122, Issue 11
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Multivariate analysis of properties of amino acid residues in proteins from a viewpoint of functional site prediction
journal, March 2010

Linear optical response of finite systems using multishift linear system solvers
journal, July 2014

  • Hübener, Hannes; Giustino, Feliciano
  • The Journal of Chemical Physics, Vol. 141, Issue 4
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An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method
journal, March 2013

  • Xie, Peng; Orimoto, Yuuichi; Aoki, Yuriko
  • Materials, Vol. 6, Issue 3
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
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Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
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Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
journal, November 2016

  • Provorse, Makenzie R.; Peev, Thomas; Xiong, Chou
  • The Journal of Physical Chemistry B, Vol. 120, Issue 47
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Finite lifetime effects on the polarizability within time-dependent density-functional theory
journal, June 2005

  • Jensen, L.; Autschbach, J.; Schatz, G. C.
  • The Journal of Chemical Physics, Vol. 122, Issue 22
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Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes
journal, August 2010

Time-dependent Hartree-Fock theory of multiphoton ionization: Helium
journal, September 1987

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

  • Hariharan, P. C.; Pople, J. A.
  • Theoretica Chimica Acta, Vol. 28, Issue 3
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Modeling molecular effects on plasmon transport: Silver nanoparticles with tartrazine
journal, February 2011

  • Arntsen, Christopher; Lopata, Kenneth; Wall, Michael R.
  • The Journal of Chemical Physics, Vol. 134, Issue 8
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A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
journal, July 2014

Long-range correction for tight-binding TD-DFT
journal, October 2015

  • Humeniuk, Alexander; Mitrić, Roland
  • The Journal of Chemical Physics, Vol. 143, Issue 13
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Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals
journal, January 2004

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Visible Light Sensitization of TiO 2 Surfaces with Alq3 Complexes
journal, December 2009

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Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers
journal, November 2002

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The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction
journal, April 2012

  • Rand, Barry P.; Cheyns, David; Vasseur, Karolien
  • Advanced Functional Materials, Vol. 22, Issue 14
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Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO 2 Semiconductors
journal, July 2003

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Nonlinear response theory with relaxation: The first-order hyperpolarizability
journal, November 2005

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Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent
journal, April 2017

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  • Journal of Chemical Theory and Computation, Vol. 13, Issue 5
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Liouville–von Neumann molecular dynamics
journal, June 2009

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Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

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Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method
journal, January 2011

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An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines
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Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation
journal, May 2009

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Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine
journal, March 2016

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  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
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Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method
journal, July 2010

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  • The Journal of Physical Chemistry A, Vol. 114, Issue 25
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Efficient Calculations of Molecular Linear Response Properties for Spectral Regions
journal, May 2014

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  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
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Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
journal, May 1995

Conformation Dependence of DNA Exciton Parentage
journal, July 2009

  • Starikov, E. B.; Cuniberti, G.; Tanaka, Shigenori
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Ab initio energies of nonconducting crystals by systematic fragmentation
journal, October 2007

  • Netzloff, Heather M.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 127, Issue 13
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The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation
journal, January 2011

  • Otaki, Hiroki; Ando, Koji
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 22
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Cyclometalated Fe(II) Complexes as Sensitizers in Dye-Sensitized Solar Cells
journal, December 2014

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  • Inorganic Chemistry, Vol. 54, Issue 2
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Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO
journal, October 2011

  • Lopata, K.; Reslan, R.; Kowalska, M.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
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Solvent Effects on Electronic Excitations of an Organic Chromophore
journal, March 2016

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  • Journal of Chemical Theory and Computation, Vol. 12, Issue 4
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Time-dependent quantum-mechanical methods for molecular dynamics
journal, April 1988

Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazines
journal, January 1976

  • Ridley, Joan E.; Zerner, Michael C.
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Linear‐scaling semiempirical quantum calculations for macromolecules
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A Nonadiabatic Excited State Molecular Mechanics/Extended Hückel Ehrenfest Method
journal, November 2016

  • da Silva Oliboni, Robson; Bortolini, Graziele; Torres, Alberto
  • The Journal of Physical Chemistry C, Vol. 120, Issue 48
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Semiempirical Modeling of Ag Nanoclusters: New Parameters for Optical Property Studies Enable Determination of Double Excitation Contributions to Plasmonic Excitation
journal, June 2016

  • Gieseking, Rebecca L.; Ratner, Mark A.; Schatz, George C.
  • The Journal of Physical Chemistry A, Vol. 120, Issue 26
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Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
journal, March 2017

  • Kranz, Julian J.; Elstner, Marcus; Aradi, Bálint
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 4
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A time-dependent semiempirical approach to determining excited states
journal, June 2010

  • Bartell, Lizette A.; Wall, Michael R.; Neuhauser, Daniel
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A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.
journal, March 1953

  • Pariser, Rudolph; Parr, Robert G.
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Tight-Binding Density Functional Theory:  An Approximate Kohn−Sham DFT Scheme †
journal, July 2007

  • Seifert, G.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 26
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Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals
journal, November 2016

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