On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

Sachse, Torsten; Martínez, Todd J.; Presselt, Martin

doi:10.1063/1.5064730

Title: On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

Journal Article · Tue May 07 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5064730· OSTI ID:1532495

Sachse, Torsten ^[1];

^[2];

^[3]

Friedrich-Schiller-Univ., Jena (Germany); Leibniz Institute of Photonic Technology (IPHT), Jena (Germany)
Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Friedrich-Schiller-Univ., Jena (Germany); Leibniz Institute of Photonic Technology (IPHT), Jena (Germany); Center for Energy and Environmental Chemistry Jena (Germany); SciClus GmbH & Co. KG, Jena (Germany)

Range-separated hybrid functionals whose range-separation parameter γ has been nonempirically tuned to a particular molecule have been shown to yield frontier orbital energies and other properties in very good agreement with experiments. Yet, many cases, such as organic optoelectronic devices, require the description of molecules embedded in an environment. This can be done by combining the γ-tuning procedure with polarizable continuum models in general and the very versatile conductor-like screening model in particular. There are at least two different ways of performing this combination. The partially vertical γ-tuning employs equilibrium solvation throughout. The strictly vertical γ-tuning, on the other hand, employs nonequilibrium solvation to obtain ionization energies. Here, we compare ground-state and excited-state properties of several different molecules relevant to organic optoelectronics that were obtained using both of the two different tuning procedures. While there are significant differences in the ground-state properties, we see virtually no difference in the excited-state properties. Given these conclusions, we find that both tuning procedures have to be used in conjunction for the correct description of both ground-state and excited-state properties.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; German Bundesministerium für Bildung und Forschung

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1532495

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 17; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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References (61)

Nobel Lecture: Electronic structure of matter—wave functions and density functionals Kohn, W. Reviews of Modern Physics, Vol. 71, Issue 5 https://doi.org/10.1103/revmodphys.71.1253	journal	October 1999
Density functional theory: Its origins, rise to prominence, and future Jones, R. O. Reviews of Modern Physics, Vol. 87, Issue 3 https://doi.org/10.1103/revmodphys.87.897	journal	August 2015
Perspective: Fifty years of density-functional theory in chemical physics Becke, Axel D. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869598	journal	May 2014
Perspective on density functional theory Burke, Kieron The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.4704546	journal	April 2012
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works Langreth, David C.; Perdew, John P. Physical Review B, Vol. 21, Issue 12 https://doi.org/10.1103/physrevb.21.5469	journal	June 1980
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Density Functional Theory with Correct Long-Range Asymptotic Behavior Baer, Roi; Neuhauser, Daniel Physical Review Letters, Vol. 94, Issue 4 https://doi.org/10.1103/physrevlett.94.043002	journal	February 2005
Combining long-range configuration interaction with short-range density functionals Leininger, Thierry; Stoll, Hermann; Werner, Hans-Joachim Chemical Physics Letters, Vol. 275, Issue 3-4 https://doi.org/10.1016/s0009-2614(97)00758-6	journal	August 1997
A long-range correction scheme for generalized-gradient-approximation exchange functionals Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1383587	journal	August 2001
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan Journal of Chemical Theory and Computation, Vol. 8, Issue 5 https://doi.org/10.1021/ct2009363	journal	April 2012
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length Körzdörfer, Thomas; Sears, John S.; Sutton, Christopher The Journal of Chemical Physics, Vol. 135, Issue 20 https://doi.org/10.1063/1.3663856	journal	November 2011
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles Stein, Tamar; Kronik, Leeor; Baer, Roi The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3269029	journal	December 2009
Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals Körzdörfer, Thomas; Brédas, Jean-Luc Accounts of Chemical Research, Vol. 47, Issue 11 https://doi.org/10.1021/ar500021t	journal	April 2014
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats Karolewski, Andreas; Kronik, Leeor; Kümmel, Stephan The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4807325	journal	May 2013
Quantitative Estimation of Exciton Binding Energy of Polythiophene-Derived Polymers Using Polarizable Continuum Model Tuned Range-Separated Density Functional Sun, Haitao; Hu, Zhubin; Zhong, Cheng The Journal of Physical Chemistry C, Vol. 120, Issue 15 https://doi.org/10.1021/acs.jpcc.6b01975	journal	April 2016
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional Egger, David A.; Weissman, Shira; Refaely-Abramson, Sivan Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct400956h	journal	April 2014
Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra Körzdörfer, Thomas; Parrish, Robert M.; Marom, Noa Physical Review B, Vol. 86, Issue 20 https://doi.org/10.1103/physrevb.86.205110	journal	November 2012
On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling Cabral do Couto, Paulo; Hollas, Daniel; Slavíček, Petr Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00066	journal	June 2015
Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional Tamblyn, Isaac; Refaely-Abramson, Sivan; Neaton, Jeffrey B. The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz5010939	journal	July 2014
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals Moore, Barry; Charaf-Eddin, Azzam; Planchat, Aurélien Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500712w	journal	September 2014
Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals You, Zhi-Qiang; Hung, Yi-Chen; Hsu, Chao-Ping The Journal of Physical Chemistry B, Vol. 119, Issue 24 https://doi.org/10.1021/jp511216c	journal	December 2014
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning de Queiroz, Thiago B.; Kümmel, Stephan The Journal of Chemical Physics, Vol. 141, Issue 8 https://doi.org/10.1063/1.4892937	journal	August 2014
Tuned range separated hybrid functionals for solvated low bandgap oligomers de Queiroz, Thiago B.; Kümmel, Stephan The Journal of Chemical Physics, Vol. 143, Issue 3 https://doi.org/10.1063/1.4926468	journal	July 2015
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
Solvent effect on vertical electronic transitions by the polarizable continuum model Cossi, Maurizio; Barone, Vincenzo The Journal of Chemical Physics, Vol. 112, Issue 5 https://doi.org/10.1063/1.480808	journal	February 2000
Polarizable continuum model: Polarizable continuum model Mennucci, Benedetta Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 3 https://doi.org/10.1002/wcms.1086	journal	January 2012
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2, Issue 5 https://doi.org/10.1039/p29930000799	journal	January 1993
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach Sun, Haitao; Ryno, Sean; Zhong, Cheng Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00225	journal	May 2016
Synthesis, properties and quantum chemical evaluation of solvatochromic pyridinium-phenyl-1,3-thiazol-4-olate betaine dyes Menzel, Roberto; Kupfer, Stephan; Mede, Ralf Tetrahedron, Vol. 69, Issue 5 https://doi.org/10.1016/j.tet.2012.12.016	journal	February 2013
Demystifying the solvatochromic reversal in Brooker’s merocyanine dye Murugan, N. Arul; Kongsted, Jacob; Rinkevicius, Zilvinas Phys. Chem. Chem. Phys., Vol. 13, Issue 4 https://doi.org/10.1039/c0cp01014f	journal	January 2011
Fundamental Studies on Brooker's Merocyanine Morley, John O.; Morley, Richard M.; Docherty, Robert Journal of the American Chemical Society, Vol. 119, Issue 42 https://doi.org/10.1021/ja971477m	journal	October 1997
Studies in the Cyanine Dye Series. XI. ¹ The Merocyanines Brooker, L. G. S.; Keyes, G. H.; Sprague, R. H. Journal of the American Chemical Society, Vol. 73, Issue 11 https://doi.org/10.1021/ja01155a095	journal	November 1951
Solvatochromic Dyes as Solvent Polarity Indicators Reichardt, Christian Chemical Reviews, Vol. 94, Issue 8 https://doi.org/10.1021/cr00032a005	journal	December 1994
Über Pyridinium-N-phenol-betaine und ihre Verwendung zur Charakterisierung der Polarität von Lösungsmitteln Dimroth, Karl; Reichardt, Christian; Siepmann, Theodor Justus Liebigs Annalen der Chemie, Vol. 661, Issue 1 https://doi.org/10.1002/jlac.19636610102	journal	February 1963
Dielectric Screening Meets Optimally Tuned Density Functionals Kronik, Leeor; Kümmel, Stephan Advanced Materials, Vol. 30, Issue 41 https://doi.org/10.1002/adma.201706560	journal	April 2018
Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with Time-Dependent Density Functional Theory Rubešová, Martina; Muchová, Eva; Slavíček, Petr Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00675	journal	September 2017
Graphical Processing Units for Quantum Chemistry Ufimtsev, Ivan S.; Martínez, Todd J. Computing in Science & Engineering, Vol. 10, Issue 6 https://doi.org/10.1109/mcse.2008.148	journal	November 2008
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation Ufimtsev, Ivan S.; Martínez, Todd J. Journal of Chemical Theory and Computation, Vol. 4, Issue 2 https://doi.org/10.1021/ct700268q	journal	January 2008
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800526s	journal	March 2009
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics Ufimtsev, Ivan S.; Martinez, Todd J. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct9003004	journal	August 2009
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models Liu, Fang; Sanchez, David M.; Kulik, Heather J. International Journal of Quantum Chemistry, Vol. 119, Issue 1 https://doi.org/10.1002/qua.25760	journal	October 2018
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models Liu, Fang; Luehr, Nathan; Kulik, Heather J. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00370	journal	June 2015
Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd Journal of Chemical Information and Modeling, Vol. 47, Issue 3 https://doi.org/10.1021/ci600510j	journal	March 2007
6‐31G* basis set for third‐row atoms Rassolov, Vitaly A.; Ratner, Mark A.; Pople, John A. Journal of Computational Chemistry, Vol. 22, Issue 9 https://doi.org/10.1002/jcc.1058.abs	journal	July 2001
6-31G ^* basis set for atoms K through Zn Rassolov, Vitaly A.; Pople, John A.; Ratner, Mark A. The Journal of Chemical Physics, Vol. 109, Issue 4 https://doi.org/10.1063/1.476673	journal	July 1998
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements Francl, Michelle M.; Pietro, William J.; Hehre, Warren J. The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665 https://doi.org/10.1063/1.444267	journal	October 1982
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M. The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3073302	journal	February 2009
Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models Zheng, Shaohui; Geva, Eitan; Dunietz, Barry D. Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300700q	journal	December 2012
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach Lange, Adrian W.; Herbert, John M. The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3511297	journal	December 2010
Consistent van der Waals Radii for the Whole Main Group Mantina, Manjeera; Chamberlin, Adam C.; Valero, Rosendo The Journal of Physical Chemistry A, Vol. 113, Issue 19 https://doi.org/10.1021/jp8111556	journal	May 2009
van der Waals Volumes and Radii Bondi, A. The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451 https://doi.org/10.1021/j100785a001	journal	March 1964
Size-dependent error of the density functional theory ionization potential in vacuum and solution Sosa Vazquez, Xochitl A.; Isborn, Christine M. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4937417	journal	December 2015
Solvation-Mediated Tuning of the Range-Separated Hybrid Functional: Self-Sufficiency through Screened Exchange Joo, Bora; Han, Herim; Kim, Eung-Gun Journal of Chemical Theory and Computation, Vol. 14, Issue 6 https://doi.org/10.1021/acs.jctc.8b00049	journal	May 2018
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Menucci, Benedetta; Cammi, Roberto ChemInform, Vol. 36, Issue 42 https://doi.org/10.1002/chin.200542292	journal	October 2005
Taking a snapshot of the triplet excited state of an OLED organometallic luminophore using X-rays Smolentsev, Grigory; Milne, Christopher J.; Guda, Alexander Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15998-z	journal	May 2020
An Antifungal Polycyclic Tetramate Macrolactam, Heat-Stable Antifungal Factor (HSAF), Is a Novel Oxidative Stress Modulator in Lysobacter enzymogenes Yu, Lingjun; Li, Hui; Zhou, Zaichun Applied and Environmental Microbiology, Vol. 87, Issue 10 https://doi.org/10.1128/aem.03105-20	journal	April 2021
Perspective on density functional theory Burke, Kieron arXiv https://doi.org/10.48550/arxiv.1201.3679	text	January 2012
Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs)using Polarizable Continuum Models Liu, Fang; Luehr, Nathan; Kulik, Heather J. arXiv https://doi.org/10.48550/arxiv.1505.07851	text	January 2015
A density functional theory with correct long-range asymptotic behavior Baer, Roi; Neuhauser, Daniel arXiv https://doi.org/10.48550/arxiv.cond-mat/0408664	text	January 2004

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