Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

Manna, Arun K.; Refaely-Abramson, Sivan; Reilly, Anthony M.; Tkatchenko, Alexandre; Neaton, Jeffrey B.; Kronik, Leeor

doi:10.1021/acs.jctc.7b01058

Title: Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

Journal Article · Fri May 04 00:00:00 EDT 2018 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.7b01058· OSTI ID:1543625

Manna, Arun K. ^[1];

^[1]; Reilly, Anthony M. ^[2];

^[3]; Neaton, Jeffrey B. ^[4];

^[1]

Weizmann Inst. of Science, Rehovot (Israel). Dept. of Materials and Interfaces
Dublin City Univ. (Ireland). School of Chemical Sciences
Univ. of Luxembourg (Luxembourg). Physics and Materials Science Research Unit
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry

In this work, we show that fundamental gaps and optical spectra of molecular solids can be predicted quantitatively and nonempirically within the framework of time-dependent density functional theory (TDDFT) using the recently developed optimally tuned screened range-separated hybrid (OT-SRSH) functional approach. In this scheme, the electronic structure of the gas-phase molecule is determined by optimal tuning of the range-separation parameter in a range-separated hybrid functional. Screening and polarization in the solid state are taken into account by adding long-range dielectric screening to the functional form, with the modified functional used to perform self-consistent periodic-boundary calculations for the crystalline solid. We provide a comprehensive benchmark for the accuracy of our approach by considering the X23 set of molecular solids and comparing results obtained from TDDFT with those obtained from many-body perturbation theory in the GW-BSE approximation. We additionally compare results obtained from dielectric screening computed within the random-phase approximation to those obtained from the computationally more efficient many-body dispersion approach and find that this influences the fundamental gap but has little effect on the optical spectra. Our approach is therefore robust and can be used for studies of molecular solids that are typically beyond the reach of computationally more intensive methods.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force; National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; DMR-1708892

OSTI ID:: 1543625

Journal Information:: Journal of Chemical Theory and Computation, Vol. 14, Issue 6; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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References (85)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
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
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
Electrodynamic response and stability of molecular crystals Schatschneider, Bohdan; Liang, Jian-Jie; Reilly, Anthony M. Physical Review B, Vol. 87, Issue 6 https://doi.org/10.1103/PhysRevB.87.060104	journal	February 2013
Organic Optoelectronics Hu, Wenping Wiley‐VCH Verlag GmbH & Co https://doi.org/10.1002/9783527653454	book	January 2013
Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional Zheng, Zilong; Egger, David A.; Brédas, Jean-Luc The Journal of Physical Chemistry Letters, Vol. 8, Issue 14 https://doi.org/10.1021/acs.jpclett.7b01276	journal	July 2017
Gap renormalization of molecular crystals from density-functional theory Refaely-Abramson, Sivan; Sharifzadeh, Sahar; Jain, Manish Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.081204	journal	August 2013
Time-dependent density functional theory: Past, present, and future Burke, Kieron; Werschnik, Jan; Gross, E. K. U. The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1904586	journal	August 2005
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
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A. Computer Physics Communications, Vol. 183, Issue 6 https://doi.org/10.1016/j.cpc.2011.12.006	journal	June 2012
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo Physical Review Letters, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevLett.80.4510	journal	May 1998
Triazatruxene-based materials for organic electronics and optoelectronics Li, Xiang-Chun; Wang, Chun-Yu; Lai, Wen-Yong Journal of Materials Chemistry C, Vol. 4, Issue 45 https://doi.org/10.1039/C6TC03832H	journal	January 2016
Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants Shimazaki, Tomomi; Nakajima, Takahito The Journal of Chemical Physics, Vol. 142, Issue 7 https://doi.org/10.1063/1.4908061	journal	February 2015
Exact differential equation for the density and ionization energy of a many-particle system Levy, Mel; Perdew, John P.; Sahni, Viraht Physical Review A, Vol. 30, Issue 5 https://doi.org/10.1103/PhysRevA.30.2745	journal	November 1984
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
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 12, Issue 21 https://doi.org/10.1088/0022-3719/12/21/009	journal	November 1979
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Quasiparticle Calculations in Solids Aulbur, Wilfried G.; Jönsson, Lars; Wilkins, John W. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60248-9	book	January 2000
Organic materials for photovoltaic applications: Review and mechanism Kaur, Navpreet; Singh, Mandeep; Pathak, Dinesh Synthetic Metals, Vol. 190 https://doi.org/10.1016/j.synthmet.2014.01.022	journal	April 2014
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient Srebro, Monika; Autschbach, Jochen The Journal of Physical Chemistry Letters, Vol. 3, Issue 5 https://doi.org/10.1021/jz201685r	journal	February 2012
Excited-State Properties of Molecular Solids from First Principles Kronik, Leeor; Neaton, Jeffrey B. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040214-121351	journal	May 2016
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Curvature and Frontier Orbital Energies in Density Functional Theory Stein, Tamar; Autschbach, Jochen; Govind, Niranjan The Journal of Physical Chemistry Letters, Vol. 3, Issue 24 https://doi.org/10.1021/jz3015937	journal	December 2012
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Organic Light Detectors: Photodiodes and Phototransistors Baeg, Kang-Jun; Binda, Maddalena; Natali, Dario Advanced Materials, Vol. 25, Issue 31 https://doi.org/10.1002/adma.201204979	journal	March 2013
Molecular Understanding of Organic Solar Cells: The Challenges Brédas, Jean-Luc; Norton, Joseph E.; Cornil, Jérôme Accounts of Chemical Research, Vol. 42, Issue 11 https://doi.org/10.1021/ar900099h	journal	November 2009
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory Stein, Tamar; Kronik, Leeor; Baer, Roi Journal of the American Chemical Society, Vol. 131, Issue 8 https://doi.org/10.1021/ja8087482	journal	March 2009
Stark and zeeman effects on the lower electronic states of s-triazine Aartsma, Thijs J.; Wiersma, Douwe A. Chemical Physics, Vol. 1, Issue 3 https://doi.org/10.1016/0301-0104(73)85014-1	journal	May 1973
Perspective: Fundamental aspects of time-dependent density functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 144, Issue 22 https://doi.org/10.1063/1.4953039	journal	June 2016
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue” Perdew, John P.; Levy, Mel Physical Review B, Vol. 56, Issue 24 https://doi.org/10.1103/PhysRevB.56.16021	journal	December 1997
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Stein, Tamar; Eisenberg, Helen; Kronik, Leeor Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266802	journal	December 2010
Time-Dependent Density Functional Response Theory for Molecules Casida, Mark E. Recent Advances in Density Functional Methods https://doi.org/10.1142/9789812830586_0005	book	November 1995
Polarized single-crystal absorption spectra of pyrazine and tetramethylpyrazine Lewis, Thomas P.; Ragin, Howard R. Journal of the American Chemical Society, Vol. 94, Issue 16 https://doi.org/10.1021/ja00771a006	journal	August 1972
First-principles $GW$ calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications Blase, X.; Attaccalite, C.; Olevano, V. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115103	journal	March 2011
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Azulene-based organic functional molecules for optoelectronics Dong, Jin-Xue; Zhang, Hao-Li Chinese Chemical Letters, Vol. 27, Issue 8 https://doi.org/10.1016/j.cclet.2016.05.005	journal	August 2016
Structural and excited-state properties of oligoacene crystals from first principles Rangel, Tonatiuh; Berland, Kristian; Sharifzadeh, Sahar Physical Review B, Vol. 93, Issue 11 https://doi.org/10.1103/PhysRevB.93.115206	journal	March 2016
Polarized Single‐Crystal Absorption Spectrum of 1‐Methyluracil Eaton, William A.; Lewis, Thomas P. The Journal of Chemical Physics, Vol. 53, Issue 6 https://doi.org/10.1063/1.1674310	journal	September 1970
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
Simple screened exact-exchange approach for excitonic properties in solids Yang, Zeng-hui; Sottile, Francesco; Ullrich, Carsten A. Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035202	journal	July 2015
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene Sharifzadeh, Sahar; Darancet, Pierre; Kronik, Leeor The Journal of Physical Chemistry Letters, Vol. 4, Issue 13 https://doi.org/10.1021/jz401069f	journal	June 2013
Four-coordinate organoboron compounds for organic light-emitting diodes (OLEDs) Li, Di; Zhang, Hongyu; Wang, Yue Chemical Society Reviews, Vol. 42, Issue 21 https://doi.org/10.1039/c3cs60170f	journal	January 2013
Introduction: Organic Electronics and Optoelectronics Forrest, Stephen R.; Thompson, Mark E. Chemical Reviews, Vol. 107, Issue 4 https://doi.org/10.1021/cr0501590	journal	April 2007
Fundamentals of Time-Dependent Density Functional Theory Marques, Miguel A. L.; Maitra, Neepa T.; Nogueira, Fernando M. S. Lecture Notes in Physics https://doi.org/10.1007/978-3-642-23518-4	book	January 2012
Heteroannulated acceptors based on benzothiadiazole Parker, Timothy C.; Patel, Dinesh G. (Dan); Moudgil, Karttikay Materials Horizons, Vol. 2, Issue 1 https://doi.org/10.1039/C4MH00102H	journal	January 2015
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
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Benchmark of $G W$ methods for azabenzenes Marom, Noa; Caruso, Fabio; Ren, Xinguo Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/PhysRevB.86.245127	journal	December 2012
Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene Sharifzadeh, Sahar; Wong, Cathy Y.; Wu, Hao Advanced Functional Materials, Vol. 25, Issue 13 https://doi.org/10.1002/adfm.201403005	journal	December 2014
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Urea optical parametric oscillator Donaldson, William R.; Tang, C. L. Applied Physics Letters, Vol. 44, Issue 1 https://doi.org/10.1063/1.94590	journal	January 1984
Optical Response of Diamond Nanocrystals as a Function of Particle Size, Shape, and Symmetry Landt, Lasse; Klünder, Kathrin; Dahl, Jeremy E. Physical Review Letters, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevLett.103.047402	journal	July 2009
Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces Neaton, J. B.; Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevLett.97.216405	journal	November 2006
Improved description of the structural and optoelectronic properties of DNA/RNA nucleobase anhydrous crystals: Experiment and dispersion-corrected density functional theory calculations da Silva, M. B.; Francisco, T. S.; Maia, F. F. Physical Review B, Vol. 96, Issue 8 https://doi.org/10.1103/PhysRevB.96.085206	journal	August 2017
Absorption Spectra of Solid Methane, Ammonia, and Ice in the Vacuum Ultraviolet Dressler, K.; Schnepp, O. The Journal of Chemical Physics, Vol. 33, Issue 1 https://doi.org/10.1063/1.1731096	journal	July 1960
Organic transistors and phototransistors based on small molecules Lucas, Bruno; Trigaud, Thierry; Videlot-Ackermann, Christine Polymer International, Vol. 61, Issue 3 https://doi.org/10.1002/pi.3213	journal	December 2011
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
A well-tempered density functional theory of electrons in molecules Livshits, Ester; Baer, Roi Physical Chemistry Chemical Physics, Vol. 9, Issue 23 https://doi.org/10.1039/b617919c	journal	January 2007
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory Refaely-Abramson, Sivan; Jain, Manish; Sharifzadeh, Sahar Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.081204	journal	August 2015
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
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
A benchmark for non-covalent interactions in solids Otero-de-la-Roza, A.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4738961	journal	August 2012
Polarized single-crystal absorption spectrum of cytosine monohydrate Lewis, Thomas Peter; Eaton, William A. Journal of the American Chemical Society, Vol. 93, Issue 8 https://doi.org/10.1021/ja00737a039	journal	April 1971
Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties Autschbach, Jochen; Srebro, Monika Accounts of Chemical Research, Vol. 47, Issue 8 https://doi.org/10.1021/ar500171t	journal	June 2014
Accurate and Efficient Method for Many-Body van der Waals Interactions Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto Physical Review Letters, Vol. 108, Issue 23 https://doi.org/10.1103/PhysRevLett.108.236402	journal	June 2012
Nonempirical range-separated hybrid functionals for solids and molecules Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/PhysRevB.93.235106	journal	June 2016
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
Electron-Hole Excitations in Semiconductors and Insulators Rohlfing, Michael; Louie, Steven G. Physical Review Letters, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevLett.81.2312	journal	September 1998
Experimental and theoretical electronic structure of quinacridone Lüftner, Daniel; Refaely-Abramson, Sivan; Pachler, Michael Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075204	journal	August 2014
Optical constants of carbon dioxide ice Warren, Stephen G. Applied Optics, Vol. 25, Issue 16 https://doi.org/10.1364/AO.25.002650	journal	January 1986
Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics Savoie, Brett M.; Jackson, Nicholas E.; Marks, Tobin J. Physical Chemistry Chemical Physics, Vol. 15, Issue 13 https://doi.org/10.1039/c3cp50438g	journal	January 2013
Electronic structure of copper phthalocyanine from $G_{0} W_{0}$ calculations Marom, Noa; Ren, Xinguo; Moussa, Jonathan E. Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.195143	journal	November 2011
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals Reilly, Anthony M.; Tkatchenko, Alexandre The Journal of Chemical Physics, Vol. 139, Issue 2 https://doi.org/10.1063/1.4812819	journal	July 2013
Polarization energies of organic solids determined by ultraviolet photoelectron spectroscopy Sato, Naoki; Seki, Kazuhiko; Inokuchi, Hiroo Journal of the Chemical Society, Faraday Transactions 2, Vol. 77, Issue 9 https://doi.org/10.1039/f29817701621	journal	January 1981
Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems Brawand, Nicholas P.; Vörös, Márton; Govoni, Marco Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevX.6.041002	journal	October 2016
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
First-principles $GW$ calculations for DNA and RNA nucleobases Faber, Carina; Attaccalite, Claudio; Olevano, V. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115123	journal	March 2011
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
Orbital gap predictions for rational design of organic photovoltaic materials Phillips, Heidi; Zheng, Zilong; Geva, Eitan Organic Electronics, Vol. 15, Issue 7 https://doi.org/10.1016/j.orgel.2014.03.040	journal	July 2014
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
Application of the dielectric-dependent screened exchange potential approach to organic photocell materials Shimazaki, Tomomi; Nakajima, Takahito Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/C6CP04863C	journal	January 2016
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
Application of the Green’s functions method to the study of the optical properties of semiconductors Strinati, G. La Rivista del Nuovo Cimento, Vol. 11, Issue 12 https://doi.org/10.1007/BF02725962	journal	December 1988
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional Refaely-Abramson, Sivan; Baer, Roi; Kronik, Leeor Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075144	journal	August 2011
Electronic energy levels of benzene below 7 eV Doering, J. P. The Journal of Chemical Physics, Vol. 67, Issue 9 https://doi.org/10.1063/1.435381	journal	January 1999

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