Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J.; Govind, Niranjan

doi:10.1021/acs.jctc.7b00618

Title: Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Journal Article · Tue Sep 12 00:00:00 EDT 2017 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.7b00618· OSTI ID:1414779

^[1]; Andersen, Amity ^[2];

^[1];

^[1]; Govind, Niranjan ^[2]

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

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.

View Journal Article

Cite

Export

Save

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: 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)

Grant/Contract Number:: SC0008666; AC05-76RL01830

OSTI ID:: 1414779

Alternate ID(s):: OSTI ID: 1508253

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 13 Journal Issue: 9; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

References (145)

Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO ₂ Assemblies Bowman, David N.; Blew, James H.; Tsuchiya, Takashi Inorganic Chemistry, Vol. 52, Issue 15 https://doi.org/10.1021/ic4007839	journal	July 2013
Real-time linear response for time-dependent density-functional theory Baer, Roi; Neuhauser, Daniel The Journal of Chemical Physics, Vol. 121, Issue 20 https://doi.org/10.1063/1.1808412	journal	November 2004
Intermediate neglect of differential overlap for spectroscopy: INDO/S Voityuk, Alexander A. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 5 https://doi.org/10.1002/wcms.1141	journal	January 2013
Exciton States of Dynamic DNA Double Helices: Alternating dCdG Sequences Emanuele, Emanuela; Zakrzewska, Krystyna; Markovitsi, Dimitra The Journal of Physical Chemistry B, Vol. 109, Issue 33 https://doi.org/10.1021/jp051833k	journal	August 2005
Optical Absorption and Band Gap Reduction in (Fe _{1– x} Cr _x ) ₂ O ₃ Solid Solutions: A First-Principles Study Wang, Yong; Lopata, Kenneth; Chambers, Scott A. The Journal of Physical Chemistry C, Vol. 117, Issue 48 https://doi.org/10.1021/jp407496w	journal	November 2013
Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap Pople, J. A.; Beveridge, D. L.; Dobosh, P. A. The Journal of Chemical Physics, Vol. 47, Issue 6 https://doi.org/10.1063/1.1712233	journal	September 1967
Applications of the random phase approximation with the INDO/S Hamiltonian: UVVIS spectra of free base porphin Baker, John David; Zerner, Michael C. Chemical Physics Letters, Vol. 175, Issue 3 https://doi.org/10.1016/0009-2614(90)85541-J	journal	December 1990
Molecular dynamics implementation in MSINDO: Study of silicon clusters Nair, Nisanth N.; Bredow, Thomas; Jug, Karl Journal of Computational Chemistry, Vol. 25, Issue 10 https://doi.org/10.1002/jcc.20005	journal	January 2004
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme Warshel, A.; Levitt, M. Journal of Molecular Biology, Vol. 103, Issue 2 https://doi.org/10.1016/0022-2836(76)90311-9	journal	May 1976
A comprehensive study of the spectral and photophysical properties of arylthiophenes Seixas de Melo, J.; Pina, J.; Rodrigues, L. M. Journal of Photochemistry and Photobiology A: Chemistry, Vol. 194, Issue 1 https://doi.org/10.1016/j.jphotochem.2007.07.014	journal	February 2008
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^† Aradi, B.; Hourahine, B.; Frauenheim, Th. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp070186p	journal	July 2007
Quantum Mechanical Identification of Quadrupolar Plasmonic Excited States in Silver Nanorods Gieseking, Rebecca L.; Ratner, Mark A.; Schatz, George C. The Journal of Physical Chemistry A, Vol. 120, Issue 46 https://doi.org/10.1021/acs.jpca.6b09649	journal	November 2016
Computer Simulation of the Excited State Dynamics of Betaine-30 in Acetonitrile Lobaugh, John; Rossky, Peter J. The Journal of Physical Chemistry A, Vol. 103, Issue 47 https://doi.org/10.1021/jp991604w	journal	November 1999
Tetraammineruthenium(II) and -ruthenium(III) Complexes of o -Benzoquinone Diimine and Their Redox Series Metcalfe, Robert A.; Lever, A. B. P. Inorganic Chemistry, Vol. 36, Issue 21 https://doi.org/10.1021/ic970236c	journal	October 1997
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches Åqvist, Johan; Warshel, Arieh Chemical Reviews, Vol. 93, Issue 7 https://doi.org/10.1021/cr00023a010	journal	November 1993
Subpicosecond Dynamics of Metal-to-Ligand Charge-Transfer Excited States in Solvated [Ru(bpy) ₃ ] ²⁺ Complexes Hoff, Diego A.; Silva, Robson; Rego, Luis G. C. The Journal of Physical Chemistry C, Vol. 115, Issue 31 https://doi.org/10.1021/jp2022715	journal	July 2011
Quantum chemical modeling of structure and absorption spectra of the chromophore in green fluorescent proteins Voityuk, Alexander A.; Michel-Beyerle, Maria-Elisabeth; Rösch, Notker Chemical Physics, Vol. 231, Issue 1 https://doi.org/10.1016/S0301-0104(98)00080-9	journal	May 1998
Time-resolved spectroscopy of the singlet excited state of betanin in aqueous and alcoholic solutions Wendel, Monika; Nizinski, Stanislaw; Tuwalska, Dorota Physical Chemistry Chemical Physics, Vol. 17, Issue 27 https://doi.org/10.1039/C5CP00684H	journal	January 2015
Functional properties of anthocyanins and betalains in plants, food, and in human nutrition Stintzing, Florian C.; Carle, Reinhold Trends in Food Science & Technology, Vol. 15, Issue 1 https://doi.org/10.1016/j.tifs.2003.07.004	journal	January 2004
A computational investigation on singlet and triplet exciton couplings in acene molecular crystals Quarti, Claudio; Fazzi, Daniele; Del Zoppo, Mirella Physical Chemistry Chemical Physics, Vol. 13, Issue 41 https://doi.org/10.1039/c1cp21246j	journal	January 2011
Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy Nguyen, Triet S.; Koh, Joong Hoon; Lefelhocz, Susan The Journal of Physical Chemistry Letters, Vol. 7, Issue 8 https://doi.org/10.1021/acs.jpclett.6b00421	journal	April 2016
Intramolecular Polarization Induces Electron–Hole Charge Separation in Light-Harvesting Molecular Triads Rego, Luis G. C.; Hames, Bruno C.; Mazon, Kahio T. The Journal of Physical Chemistry C, Vol. 118, Issue 1 https://doi.org/10.1021/jp408955e	journal	December 2013
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400569s	journal	September 2013
Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (H ₃ N) ₅ Ru ^III (his)Cl ₃ ·H ₂ O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations Krogh-Jespersen, Karsten; Westbrook, John D.; Potenza, Joseph A. Journal of the American Chemical Society, Vol. 109, Issue 23 https://doi.org/10.1021/ja00257a020	journal	November 1987
Tight-binding approach to time-dependent density-functional response theory Niehaus, T. A.; Suhai, S.; Della Sala, F. Physical Review B, Vol. 63, Issue 8 https://doi.org/10.1103/PhysRevB.63.085108	journal	February 2001
Vibronic and Coherent Effects on Interfacial Electron Transfer Dynamics Torres, Alberto; Oliboni, Robson S.; Rego, Luis G. C. The Journal of Physical Chemistry Letters, Vol. 6, Issue 24 https://doi.org/10.1021/acs.jpclett.5b02191	journal	December 2015
Photo-induced charge transfer in fullerene–oligothiophene dyads – A quantum-chemical study Beenken, Wichard J. D. Chemical Physics, Vol. 357, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.12.002	journal	February 2009
Quantentheoretische Beitr�ge zum Benzolproblem: I. Die Elektronenkonfiguration des Benzols und verwandter Verbindungen H�ckel, Erich Zeitschrift f�r Physik, Vol. 70, Issue 3-4 https://doi.org/10.1007/BF01339530	journal	March 1931
Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field Akimov, Alexey V.; Prezhdo, Oleg V. Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr500524c	journal	April 2015
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID Pal, Sougata; Trivedi, Dhara J.; Akimov, Alexey V. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01231	journal	March 2016
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter The Journal of Chemical Physics, Vol. 123, Issue 7 https://doi.org/10.1063/1.1999636	journal	August 2005
Characterization of the random phase approximation with the intermediate neglect of differential overlap Hamiltonian for electronic spectroscopy Baker, John David; Zerner, Michael C. The Journal of Physical Chemistry, Vol. 95, Issue 22 https://doi.org/10.1021/j100175a037	journal	October 1991
A new quantum method for electrostatic solvation energy of protein Mei, Ye; Ji, Changge; Zhang, John Z. H. The Journal of Chemical Physics, Vol. 125, Issue 9 https://doi.org/10.1063/1.2345201	journal	September 2006
Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB ₂ and AB ₃ Systems Pople, J. A.; Segal, G. A. The Journal of Chemical Physics, Vol. 44, Issue 9 https://doi.org/10.1063/1.1727227	journal	May 1966
Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding Rüger, Robert; van Lenthe, Erik; Lu, You Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.7b00564	journal	June 2017
Pigment Organization and Transfer of Electronic Excitation in the Photosynthetic Unit of Purple Bacteria Hu, Xiche; Ritz, Thorsten; Damjanović, Ana The Journal of Physical Chemistry B, Vol. 101, Issue 19 https://doi.org/10.1021/jp963777g	journal	May 1997
Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer Reslan, Randa; Lopata, Kenneth; Arntsen, Christopher The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4729047	journal	December 2012
An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides Bacon, Allan D.; Zerner, Michael C. Theoretica Chimica Acta, Vol. 53, Issue 1 https://doi.org/10.1007/BF00547605	journal	January 1979
UV spectroscopy of entire proteins in the gas phase Bellina, B.; Compagnon, I.; Joly, L. International Journal of Mass Spectrometry, Vol. 297, Issue 1-3 https://doi.org/10.1016/j.ijms.2010.05.015	journal	November 2010
Calculations and Characterization of the Electronic Spectra of DNA Bases Based on ab Initio MP2 Geometries of Different Tautomeric Forms Broo, Anders; Holmén, Anders The Journal of Physical Chemistry A, Vol. 101, Issue 19 https://doi.org/10.1021/jp963928f	journal	May 1997
Strong Interaction at the Perovskite/TiO ₂ Interface Facilitates Ultrafast Photoinduced Charge Separation: A Nonadiabatic Molecular Dynamics Study Long, Run; Fang, Wei-Hai; Prezhdo, Oleg V. The Journal of Physical Chemistry C, Vol. 121, Issue 7 https://doi.org/10.1021/acs.jpcc.6b12921	journal	February 2017
Calculation of molecular polarizabilities for large systems within the random phase approximation Parkinson, William A.; Zerner, Michael C. Chemical Physics Letters, Vol. 139, Issue 6 https://doi.org/10.1016/0009-2614(87)87343-8	journal	September 1987
An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene Zerner, Michael C.; Loew, Gilda H.; Kirchner, Robert F. Journal of the American Chemical Society, Vol. 102, Issue 2 https://doi.org/10.1021/ja00522a025	journal	January 1980
A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II Pariser, Rudolph; Parr, Robert G. The Journal of Chemical Physics, Vol. 21, Issue 5 https://doi.org/10.1063/1.1699030	journal	May 1953
Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding Rüger, Robert; van Lenthe, Erik; Lu, You Journal of Chemical Theory and Computation, Vol. 11, Issue 1 https://doi.org/10.1021/ct500838h	journal	December 2014
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Assessment of semiempirical methods for the computation of charge transfer in DNA π-stacks Voityuk, Alexander A. Chemical Physics Letters, Vol. 427, Issue 1-3 https://doi.org/10.1016/j.cplett.2006.06.101	journal	August 2006
Electron interaction in unsaturated hydrocarbons Pople, J. A. Transactions of the Faraday Society, Vol. 49 https://doi.org/10.1039/tf9534901375	journal	January 1953
Electronic couplings and on-site energies for hole transfer in DNA: Systematic quantum mechanical/molecular dynamic study Voityuk, Alexander A. The Journal of Chemical Physics, Vol. 128, Issue 11 https://doi.org/10.1063/1.2841421	journal	March 2008
Exact two-electron wave packet dynamics of H2 in an intense laser field: Formation of localized ionic states H+H− Harumiya, Kenji; Kawata, Isao; Kono, Hirohiko The Journal of Chemical Physics, Vol. 113, Issue 20 https://doi.org/10.1063/1.1319348	journal	November 2000
INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules Voityuk, Alexander A. Journal of Chemical Theory and Computation, Vol. 10, Issue 11 https://doi.org/10.1021/ct500717u	journal	October 2014
Can optical spectroscopy directly elucidate the ground state of C20? Castro, Alberto; Marques, Miguel A. L.; Alonso, Julio A. The Journal of Chemical Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.1430737	journal	February 2002
A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules Grimme, Stefan The Journal of Chemical Physics, Vol. 138, Issue 24 https://doi.org/10.1063/1.4811331	journal	June 2013
Propagators for the time-dependent Kohn–Sham equations Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1774980	journal	August 2004
New Developments in Molecular Orbital Theory Roothaan, C. C. J. Reviews of Modern Physics, Vol. 23, Issue 2 https://doi.org/10.1103/RevModPhys.23.69	journal	April 1951
Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes Bowman, David N.; Jakubikova, Elena Inorganic Chemistry, Vol. 51, Issue 11 https://doi.org/10.1021/ic202344w	journal	May 2012
Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant Bose, Samik; Chakrabarty, Suman; Ghosh, Debashree The Journal of Physical Chemistry B, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpcb.6b03723	journal	May 2016
VISCANA: Visualized Cluster Analysis of Protein−Ligand Interaction Based on the ab Initio Fragment Molecular Orbital Method for Virtual Ligand Screening Amari, Shinji; Aizawa, Masahiro; Zhang, Junwei Journal of Chemical Information and Modeling, Vol. 46, Issue 1 https://doi.org/10.1021/ci050262q	journal	January 2006
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States Brunk, Elizabeth; Rothlisberger, Ursula Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr500628b	journal	April 2015
Range separated functionals in the density functional based tight-binding method: Formalism Niehaus, Thomas A.; Della Sala, Fabio physica status solidi (b), Vol. 249, Issue 2 https://doi.org/10.1002/pssb.201100694	journal	December 2011
Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30 Lobaugh, John; Rossky, Peter J. The Journal of Physical Chemistry A, Vol. 104, Issue 5 https://doi.org/10.1021/jp993444u	journal	February 2000
Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT Brabec, Jiri; Lin, Lin; Shao, Meiyue Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00887	journal	October 2015
An intermediate neglect of differential overlap technique for actinide compounds Cory, Marshall G.; Köstlmeier, Sibylle; Kotzian, Manfred The Journal of Chemical Physics, Vol. 100, Issue 2 https://doi.org/10.1063/1.466613	journal	January 1994
Approximate Self‐Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap Pople, J. A.; Segal, G. A. The Journal of Chemical Physics, Vol. 43, Issue 10 https://doi.org/10.1063/1.1701476	journal	November 1965
Approximate Self‐Consistent Molecular Orbital Theory. I. Invariant Procedures Pople, J. A.; Santry, D. P.; Segal, G. A. The Journal of Chemical Physics, Vol. 43, Issue 10 https://doi.org/10.1063/1.1701475	journal	November 1965
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations Shaik, Sason; Cohen, Shimrit; Wang, Yong Chemical Reviews, Vol. 110, Issue 2 https://doi.org/10.1021/cr900121s	journal	February 2010
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972
Elongation cutoff technique at Kohn-Sham level of theory: Elongation Cutoff Technique at KS Level of Theory Korchowiec, Jacek; de Silva, Piotr; Makowski, Marcin International Journal of Quantum Chemistry, Vol. 110, Issue 12 https://doi.org/10.1002/qua.22562	journal	March 2010
Photoinduced Electron-Transfer Processes along Molecular Wires Based on Phenylenevinylene Oligomers: A Quantum-Chemical Insight Pourtois, G.; Beljonne, D.; Cornil, J. Journal of the American Chemical Society, Vol. 124, Issue 16 https://doi.org/10.1021/ja017150+	journal	March 2002
Electronic Excitations in Aggregates of Bacteriochlorophylls Cory, Marshall G.; Zerner, Michael C.; Hu, Xiche The Journal of Physical Chemistry B, Vol. 102, Issue 39 https://doi.org/10.1021/jp980966l	journal	September 1998
Time-dependent local-density approximation in real time Yabana, K.; Bertsch, G. F. Physical Review B, Vol. 54, Issue 7 https://doi.org/10.1103/PhysRevB.54.4484	journal	August 1996
Linker dependence of interfacial electron transfer rates in Fe(II)-polypyridine sensitized solar cells Bowman, David N.; Mukherjee, Sriparna; Barnes, Lyndsay J. Journal of Physics: Condensed Matter, Vol. 27, Issue 13 https://doi.org/10.1088/0953-8984/27/13/134205	journal	March 2015
Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct500763y	journal	February 2015
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct200137z	journal	April 2011
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations Norman, Patrick; Bishop, David M.; Jo̸rgen Aa. Jensen, Hans The Journal of Chemical Physics, Vol. 115, Issue 22 https://doi.org/10.1063/1.1415081	journal	January 2001
The implementation of a self-consistent constricted variational density functional theory for the description of excited states Ziegler, Tom; Krykunov, Mykhaylo; Cullen, John The Journal of Chemical Physics, Vol. 136, Issue 12 https://doi.org/10.1063/1.3696967	journal	March 2012
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00473	journal	August 2015
Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method ^† Kistler, Kurt A.; Matsika, Spiridoula The Journal of Physical Chemistry A, Vol. 113, Issue 45 https://doi.org/10.1021/jp901601u	journal	November 2009
Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach Yoo, Soohaeng; Zahariev, Federico; Sok, Sarom The Journal of Chemical Physics, Vol. 129, Issue 14 https://doi.org/10.1063/1.2992049	journal	October 2008
An Extended Hückel Theory. I. Hydrocarbons Hoffmann, Roald The Journal of Chemical Physics, Vol. 39, Issue 6 https://doi.org/10.1063/1.1734456	journal	September 1963
An accurate and efficient scheme for propagating the time dependent Schrödinger equation Tal‐Ezer, H.; Kosloff, R. The Journal of Chemical Physics, Vol. 81, Issue 9 https://doi.org/10.1063/1.448136	journal	November 1984
Analysis of Absorption Spectra of Zinc Porphyrin, Zinc m eso -Tetraphenylporphyrin, and Halogenated Derivatives Nguyen, Kiet A.; Day, Paul N.; Pachter, Ruth The Journal of Physical Chemistry A, Vol. 106, Issue 43 https://doi.org/10.1021/jp020053y	journal	September 2002
Inclusion of Rydberg orbitals in semiempirical calculations on excited states? Head, John D. International Journal of Quantum Chemistry, Vol. 95, Issue 4-5 https://doi.org/10.1002/qua.10624	journal	January 2003
Betanin-A food colorant with biological activity Esatbeyoglu, Tuba; Wagner, Anika E.; Schini-Kerth, Valérie B. Molecular Nutrition & Food Research, Vol. 59, Issue 1 https://doi.org/10.1002/mnfr.201400484	journal	October 2014
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein Isborn, Christine M.; Götz, Andreas W.; Clark, Matthew A. Journal of Chemical Theory and Computation, Vol. 8, Issue 12 https://doi.org/10.1021/ct3006826	journal	September 2012
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
octopus: a tool for the application of time-dependent density functional theory Castro, Alberto; Appel, Heiko; Oliveira, Micael physica status solidi (b), Vol. 243, Issue 11 https://doi.org/10.1002/pssb.200642067	journal	September 2006
Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method Fedorov, Dmitri G.; Avramov, Pavel V.; Jensen, Jan H. Chemical Physics Letters, Vol. 477, Issue 1-3 https://doi.org/10.1016/j.cplett.2009.06.072	journal	July 2009
Absorption Spectra of Estradiol and Tryptophan Constructed by the Statistical and Elongation Methods Pomogaev, Vladimir; Pomogaeva, Anna; Aoki, Yuriko The Journal of Physical Chemistry A, Vol. 113, Issue 8 https://doi.org/10.1021/jp808262h	journal	February 2009
SCC-DFTB: What Is the Proper Degree of Self-Consistency? ^† Elstner, M. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp071338j	journal	July 2007
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Tretiak, Sergei; Mukamel, Shaul Chemical Reviews, Vol. 102, Issue 9 https://doi.org/10.1021/cr0101252	journal	September 2002
Extended Hückel Tight-Binding Calculations of Electronic Resonances in Linear Chains of Gold Atoms and Clusters Rincón, Luis; Gonzalez, Carlos A. The Journal of Physical Chemistry C, Vol. 114, Issue 48 https://doi.org/10.1021/jp106761f	journal	October 2010
Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters Saha, Arjun; Raghavachari, Krishnan Journal of Chemical Theory and Computation, Vol. 10, Issue 1 https://doi.org/10.1021/ct400472v	journal	November 2013
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data Krüger, Thomas; Elstner, Marcus; Schiffels, Peter The Journal of Chemical Physics, Vol. 122, Issue 11 https://doi.org/10.1063/1.1871913	journal	March 2005
Multivariate analysis of properties of amino acid residues in proteins from a viewpoint of functional site prediction Du, Shiqiao; Sakurai, Minoru Chemical Physics Letters, Vol. 488, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.02.006	journal	March 2010
Linear optical response of finite systems using multishift linear system solvers Hübener, Hannes; Giustino, Feliciano The Journal of Chemical Physics, Vol. 141, Issue 4 https://doi.org/10.1063/1.4890736	journal	July 2014
An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method Xie, Peng; Orimoto, Yuuichi; Aoki, Yuriko Materials, Vol. 6, Issue 3 https://doi.org/10.3390/ma6030870	journal	March 2013
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models Provorse, Makenzie R.; Peev, Thomas; Xiong, Chou The Journal of Physical Chemistry B, Vol. 120, Issue 47 https://doi.org/10.1021/acs.jpcb.6b09176	journal	November 2016
Finite lifetime effects on the polarizability within time-dependent density-functional theory Jensen, L.; Autschbach, J.; Schatz, G. C. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1929740	journal	June 2005
Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes Greenman, Loren; Ho, Phay J.; Pabst, Stefan Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevA.82.023406	journal	August 2010
Time-dependent Hartree-Fock theory of multiphoton ionization: Helium Kulander, Kenneth C. Physical Review A, Vol. 36, Issue 6 https://doi.org/10.1103/PhysRevA.36.2726	journal	September 1987
The influence of polarization functions on molecular orbital hydrogenation energies Hariharan, P. C.; Pople, J. A. Theoretica Chimica Acta, Vol. 28, Issue 3 https://doi.org/10.1007/BF00533485	journal	January 1973
Modeling molecular effects on plasmon transport: Silver nanoparticles with tartrazine Arntsen, Christopher; Lopata, Kenneth; Wall, Michael R. The Journal of Chemical Physics, Vol. 134, Issue 8 https://doi.org/10.1063/1.3541820	journal	February 2011
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules Bannwarth, Christoph; Grimme, Stefan Computational and Theoretical Chemistry, Vol. 1040-1041 https://doi.org/10.1016/j.comptc.2014.02.023	journal	July 2014
Long-range correction for tight-binding TD-DFT Humeniuk, Alexander; Mitrić, Roland The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4931179	journal	October 2015
Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals Babu, K.; Ganesh, V.; Gadre, Shridhar R. Theoretical Chemistry Accounts, Vol. 111, Issue 2-6 https://doi.org/10.1007/s00214-003-0531-6	journal	January 2004
Visible Light Sensitization of TiO ₂ Surfaces with Alq3 Complexes Rego, Luis G. C.; Silva, Robson da; Freire, José A. The Journal of Physical Chemistry C, Vol. 114, Issue 2 https://doi.org/10.1021/jp9094479	journal	December 2009
Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers Hutchison, Geoffrey R.; Ratner, Mark A.; Marks, Tobin J. The Journal of Physical Chemistry A, Vol. 106, Issue 44 https://doi.org/10.1021/jp025999m	journal	November 2002
The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction Rand, Barry P.; Cheyns, David; Vasseur, Karolien Advanced Functional Materials, Vol. 22, Issue 14 https://doi.org/10.1002/adfm.201200512	journal	April 2012
Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO ₂ Semiconductors Rego, Luis G. C.; Batista, Victor S. Journal of the American Chemical Society, Vol. 125, Issue 26 https://doi.org/10.1021/ja0346330	journal	July 2003
Nonlinear response theory with relaxation: The first-order hyperpolarizability Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa. The Journal of Chemical Physics, Vol. 123, Issue 19 https://doi.org/10.1063/1.2107627	journal	November 2005
Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent Milanese, Joel M.; Provorse, Makenzie R.; Alameda, Enrique Journal of Chemical Theory and Computation, Vol. 13, Issue 5 https://doi.org/10.1021/acs.jctc.7b00159	journal	April 2017
Liouville–von Neumann molecular dynamics Jakowski, Jacek; Morokuma, Keiji The Journal of Chemical Physics, Vol. 130, Issue 22 https://doi.org/10.1063/1.3152120	journal	June 2009
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method Fedorov, Dmitri G.; Alexeev, Yuri; Kitaura, Kazuo The Journal of Physical Chemistry Letters, Vol. 2, Issue 4 https://doi.org/10.1021/jz1016894	journal	January 2011
An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines Ridley, J.; Zerner, Michael Theoretica Chimica Acta, Vol. 32, Issue 2 https://doi.org/10.1007/BF00528484	journal	January 1973
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation Devarajan, Ajitha; Gaenko, Alexander; Autschbach, Jochen The Journal of Chemical Physics, Vol. 130, Issue 19 https://doi.org/10.1063/1.3123765	journal	May 2009
Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan The Journal of Physical Chemistry Letters, Vol. 7, Issue 7 https://doi.org/10.1021/acs.jpclett.6b00282	journal	March 2016
Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method Arora, Pooja; Slipchenko, Lyudmila V.; Webb, Simon P. The Journal of Physical Chemistry A, Vol. 114, Issue 25 https://doi.org/10.1021/jp101780r	journal	July 2010
Efficient Calculations of Molecular Linear Response Properties for Spectral Regions Kauczor, Joanna; Norman, Patrick Journal of Chemical Theory and Computation, Vol. 10, Issue 6 https://doi.org/10.1021/ct500114m	journal	May 2014
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon Porezag, D.; Frauenheim, Th.; Köhler, Th. Physical Review B, Vol. 51, Issue 19 https://doi.org/10.1103/PhysRevB.51.12947	journal	May 1995
Conformation Dependence of DNA Exciton Parentage Starikov, E. B.; Cuniberti, G.; Tanaka, Shigenori The Journal of Physical Chemistry B, Vol. 113, Issue 30 https://doi.org/10.1021/jp9035869	journal	July 2009
Ab initio energies of nonconducting crystals by systematic fragmentation Netzloff, Heather M.; Collins, Michael A. The Journal of Chemical Physics, Vol. 127, Issue 13 https://doi.org/10.1063/1.2768534	journal	October 2007
The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation Otaki, Hiroki; Ando, Koji Physical Chemistry Chemical Physics, Vol. 13, Issue 22 https://doi.org/10.1039/c1cp20264b	journal	January 2011
Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes: I. Spectroscopic parametrization and application to diatomic lanthanide oxides LnO (Ln=La, Ce, Gd, and Lu) Kotzian, M.; R�sch, N.; Zerner, M. C. Theoretica Chimica Acta, Vol. 81, Issue 4-5 https://doi.org/10.1007/BF01118562	journal	January 1992
Cyclometalated Fe(II) Complexes as Sensitizers in Dye-Sensitized Solar Cells Mukherjee, Sriparna; Bowman, David N.; Jakubikova, Elena Inorganic Chemistry, Vol. 54, Issue 2 https://doi.org/10.1021/ic502438g	journal	December 2014
Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO Lopata, K.; Reslan, R.; Kowalska, M. Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct2005165	journal	October 2011
Solvent Effects on Electronic Excitations of an Organic Chromophore Zuehlsdorff, T. J.; Haynes, P. D.; Hanke, F. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01014	journal	March 2016
Time-dependent quantum-mechanical methods for molecular dynamics Kosloff, Ronnie The Journal of Physical Chemistry, Vol. 92, Issue 8 https://doi.org/10.1021/j100319a003	journal	April 1988
Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazines Ridley, Joan E.; Zerner, Michael C. Theoretica Chimica Acta, Vol. 42, Issue 3 https://doi.org/10.1007/BF00574445	journal	January 1976
Linear‐scaling semiempirical quantum calculations for macromolecules Lee, Tai‐Sung; York, Darrin M.; Yang, Weitao The Journal of Chemical Physics, Vol. 105, Issue 7 https://doi.org/10.1063/1.472136	journal	August 1996
A Nonadiabatic Excited State Molecular Mechanics/Extended Hückel Ehrenfest Method da Silva Oliboni, Robson; Bortolini, Graziele; Torres, Alberto The Journal of Physical Chemistry C, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcc.6b09606	journal	November 2016
Semiempirical Modeling of Ag Nanoclusters: New Parameters for Optical Property Studies Enable Determination of Double Excitation Contributions to Plasmonic Excitation Gieseking, Rebecca L.; Ratner, Mark A.; Schatz, George C. The Journal of Physical Chemistry A, Vol. 120, Issue 26 https://doi.org/10.1021/acs.jpca.6b04520	journal	June 2016
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method Kranz, Julian J.; Elstner, Marcus; Aradi, Bálint Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01243	journal	March 2017
A time-dependent semiempirical approach to determining excited states Bartell, Lizette A.; Wall, Michael R.; Neuhauser, Daniel The Journal of Chemical Physics, Vol. 132, Issue 23 https://doi.org/10.1063/1.3453683	journal	June 2010
A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I. Pariser, Rudolph; Parr, Robert G. The Journal of Chemical Physics, Vol. 21, Issue 3 https://doi.org/10.1063/1.1698929	journal	March 1953
Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme ^† Seifert, G. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp069056r	journal	July 2007
Theoretical study of the structural and electronic properties of two-dimensionally polymerized fullerene clusters with 2, 3, 4, and 7 $C_{60}$ molecules Cabrera-Trujillo, J. M.; Robles, J. Physical Review B, Vol. 64, Issue 16 https://doi.org/10.1103/PhysRevB.64.165408	journal	October 2001
Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals Akimov, Alexey V. Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00955	journal	November 2016

Similar Records

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Journal Article · Wed Aug 16 00:00:00 EDT 2017 · Journal of Chemical Theory and Computation · OSTI ID:1414779

Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; +2 more

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

Journal Article · Thu Mar 14 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1414779

Ghosh, Soumen; Asher, Jason C.; Gagliardi, Laura; +2 more

Performance of DFT Methods in the Calculation of Optical Spectra of Chromophores

Conference · Thu Jul 17 00:00:00 EDT 2008 · OSTI ID:1414779

Andzelm, Jan; Rawlett, Adam M; Dougherty, Joseph; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Citation Formats

References (145)

Similar Records

Related Subjects