Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

Journal of Chemical Theory and Computation

Volumn 12, Issue 2, 2016, Pages 615-626

  Knight, Joseph W ^a   Wang, Xiaopeng ^a   Gallandi, Lukas ^b   Dolgounitcheva, Olga ^c   Ren, Xinguo ^d   Ortiz, J Vincent ^c   Rinke, Patrick ^e   Körzdörfer, Thomas ^b   Marom, Noa ^a  

^a TULANE UNIVERSITY   (United States)

^b UNIVERSITY OF POTSDAM   (Germany)

^c AUBURN UNIVERSITY   (United States)

^d UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^e AALTO UNIVERSITY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84957990970     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b00871     Document Type: Article

References (131)

1. O'Boyle, N. M.; Campbell, C. M.; Hutchison, G. R. Computational Design and Selection of Optimal Organic Photovoltaic Materials J. Phys. Chem. C 2011, 115, 16200-16210 10.1021/jp202765c
2. Kanal, I. Y.; Owens, S. G.; Bechtel, J. S.; Hutchison, G. R. Efficient Computational Screening of Organic Polymer Photovoltaics J. Phys. Chem. Lett. 2013, 4, 1613-1623 10.1021/jz400215j
3. Halls, M. D.; Djurovich, P. J.; Giesen, D. J.; Goldberg, A.; Sommer, J.; McAnally, E.; Thompson, M. E. Virtual screening of electron acceptor materials for organic photovoltaic applications New J. Phys. 2013, 15, 105029 10.1088/1367-2630/15/10/105029
4. Olivares-Amaya, R.; Amador-Bedolla, C.; Hachmann, J.; Atahan-Evrenk, S.; Sanchez-Carrera, R. S.; Vogt, L.; Aspuru-Guzik, A. Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics Energy Environ. Sci. 2011, 4, 4849-4861 10.1039/c1ee02056k
5. Hachmann, J.; Olivares-Amaya, R.; Jinich, A.; Appleton, A. L.; Blood-Forsythe, M. A.; Seress, L. R.; Roman-Salgado, C.; Trepte, K.; Atahan-Evrenk, S.; Er, S.; Shrestha, S.; Mondal, R.; Sokolov, A.; Bao, Z.; Aspuru-Guzik, A. Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry-the Harvard Clean Energy Project Energy Environ. Sci. 2014, 7, 698-704 10.1039/C3EE42756K
6. Ornso, K. B.; Garcia-Lastra, J. M.; Thygesen, K. S. Computational screening of functionalized zinc porphyrins for dye sensitized solar cells Phys. Chem. Chem. Phys. 2013, 15, 19478-19486 10.1039/c3cp54050b
7. Ornso, K. B.; Pedersen, C. S.; Garcia-Lastra, J. M.; Thygesen, K. S. Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations Phys. Chem. Chem. Phys. 2014, 16, 16246-16254 10.1039/C4CP01289E
8. Ornso, K. B.; Garcia-Lastra, J. M.; De La Torre, G.; Himpsel, F. J.; Rubio, A.; Thygesen, K. S. Design of two-photon molecular tandem architectures for solar cells by ab initio theory Chem. Sci. 2015, 6, 3018-3025 10.1039/C4SC03835E
9. Cole, J. M.; Low, K. S.; Ozoe, H.; Stathi, P.; Kitamura, C.; Kurata, H.; Rudolf, P.; Kawase, T. Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells Phys. Chem. Chem. Phys. 2014, 16, 26684-26690 10.1039/C4CP02645D
10. Rutledge, L. R.; McAfee, S. M.; Welch, G. C. Design and Computational Characterization of Non-Fullerene Acceptors for Use in Solution-Processable Solar Cells J. Phys. Chem. A 2014, 118, 7939-7951 10.1021/jp505867y
11. Bérubé, N.; Gosselin, V.; Gaudreau, J.; Coîté, M. Designing Polymers for Photovoltaic Applications Using ab Initio Calculations J. Phys. Chem. C 2013, 117, 7964-7972 10.1021/jp309800f
12. Hybertsen, M. S.; Louie, S. G. Electron correlation in semiconductors and insulators-band-gaps and quasi-particle energies Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 5390-5413 10.1103/PhysRevB.34.5390
13. Hedin, L. New method for calculating 1-particle Green's function with application to electron-gas problem Phys. Rev. 1965, 139, A796 10.1103/PhysRev.139.A796
14. Onida, G.; Reining, L.; Rubio, A. Electronic excitations: density-functional versus many-body Green's-function approaches Rev. Mod. Phys. 2002, 74, 601-659 10.1103/RevModPhys.74.601
15. Aryasetiawan, F.; Gunnarsson, O. The GW method Rep. Prog. Phys. 1998, 61, 237-312 10.1088/0034-4885/61/3/002
16. Aulbur, W. G.; Jonsson, L.; Wilkins, J. W. Quasiparticle Calculations in solids. In Solid State Physics: Advances in Research and Applications; Academic Press Inc: San Diego, 2000; Vol. 54, pp 1-218.
17. Blase, X.; Attaccalite, C.; Olevano, V. First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 115103 10.1103/PhysRevB.83.115103
18. Grossman, J. C.; Rohlfing, M.; Mitas, L.; Louie, S. G.; Cohen, M. L. High accuracy many-body calculational approaches for excitations in molecules Phys. Rev. Lett. 2001, 86, 472-475 10.1103/PhysRevLett.86.472
19. Tiago, M. L.; Chelikowsky, J. R. First-principles GW-BSE excitations in organic molecules Solid State Commun. 2005, 136, 333-337 10.1016/j.ssc.2005.08.012
20. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of molecular electronic levels at metal-molecule interfaces Phys. Rev. Lett. 2006, 97, 216405 10.1103/PhysRevLett.97.216405
21. Umari, P.; Stenuit, G.; Baroni, S. GW quasiparticle spectra from occupied states only Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 115104 10.1103/PhysRevB.81.115104
22. Ma, Y. C.; Rohlfing, M.; Molteni, C. Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 241405 10.1103/PhysRevB.80.241405
23. Rostgaard, C.; Jacobsen, K. W.; Thygesen, K. S. Fully self-consistent GW calculations for molecules Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 085103 10.1103/PhysRevB.81.085103
24. Umari, P.; Castellarin-Cudia, C.; Feyer, V.; Di Santo, G.; Borghetti, P.; Sangaletti, L.; Stenuit, G.; Goldoni, A. Valence electronic structure of the indene molecule: Experiment vs. GW calculations Phys. Status Solidi B 2011, 248, 960-963 10.1002/pssb.201046169
25. Qian, X. F.; Umari, P.; Marzari, N. Photoelectron properties of DNA and RNA bases from many-body perturbation theory Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 075103 10.1103/PhysRevB.84.075103
26. Faber, C.; Attaccalite, C.; Olevano, V.; Runge, E.; Blase, X. First-principles GW calculations for DNA and RNA nucleobases Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 115123 10.1103/PhysRevB.83.115123
27. Dori, N.; Menon, M.; Kilian, L.; Sokolowski, M.; Kronik, L.; Umbach, E. Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 195208 10.1103/PhysRevB.73.195208
28. Garcia-Lastra, J. M.; Thygesen, K. S. Renormalization of Optical Excitations in Molecules near a Metal Surface Phys. Rev. Lett. 2011, 106, 187402 10.1103/PhysRevLett.106.187402
29. Dias da Silva, L.; Tiago, M. L.; Ulloa, S. E.; Reboredo, F. A.; Dagotto, E. Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 155443 10.1103/PhysRevB.80.155443
30. Tiago, M. L.; Kent, P. R. C.; Hood, R. Q.; Reboredo, F. A. Neutral and charged excitations in carbon fullerenes from first-principles many-body theories J. Chem. Phys. 2008, 129, 084311 10.1063/1.2973627
31. Palummo, M.; Hogan, C.; Sottile, F.; Bagala, P.; Rubio, A. Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation J. Chem. Phys. 2009, 131, 084102 10.1063/1.3204938
32. Stenuit, G.; Castellarin-Cudia, C.; Plekan, O.; Feyer, V.; Prince, K. C.; Goldoni, A.; Umari, P. Valence electronic properties of porphyrin derivatives Phys. Chem. Chem. Phys. 2010, 12, 10812-10817 10.1039/c004332j
33. Blase, X.; Attaccalite, C. Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach Appl. Phys. Lett. 2011, 99, 171909 10.1063/1.3655352
34. Sai, N.; Tiago, M. L.; Chelikowsky, J. R.; Reboredo, F. A. Optical spectra and exchange-correlation effects in molecular crystals Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 161306 10.1103/PhysRevB.77.161306
35. Marom, N.; Moussa, J. E.; Ren, X. G.; Tkatchenko, A.; Chelikowsky, J. R. Electronic structure of dye-sensitized TiO(2) clusters from many-body perturbation theory Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 245115 10.1103/PhysRevB.84.245115
36. Ren, X.; Sanfilippo, A.; Rinke, P.; Wieferink, J.; Tkatchenko, A.; Reuter, K.; Blum, V.; Scheffler, M. An accurate resolution of identity approach to Hartree-Fock, hybrid functionals, MP2, RPA, and GW with numeric atom-centered basis functions New J. Phys. 2012, 14, 053020 10.1088/1367-2630/14/5/053020
37. Marom, N.; Caruso, F.; Ren, X.; Hofmann, O. T.; Körzdörfer, T.; Chelikowsky, J. R.; Rubio, A.; Scheffler, M.; Rinke, P. Benchmark of GW methods for azabenzenes Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 245127 10.1103/PhysRevB.86.245127
38. Bruneval, F.; Marques, M. A. L. Benchmarking the Starting Points of the GW Approximation for Molecules J. Chem. Theory Comput. 2013, 9, 324-329 10.1021/ct300835h
39. 0 calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 245137 10.1103/PhysRevB.89.245137
40. Faber, C.; Boulanger, P.; Attaccalite, C.; Duchemin, I.; Blase, X. Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms Philos. Trans. R. Soc., A 2014, 372, 20130271 10.1098/rsta.2013.0271
41. Faber, C.; Boulanger, P.; Duchemin, I.; Attaccalite, C.; Blase, X. Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide J. Chem. Phys. 2013, 139, 194308 10.1063/1.4830236
42. 0 approximation Eur. Phys. J. B 2012, 85, 323 10.1140/epjb/e2012-30206-0
43. Körbel, S.; Boulanger, P.; Duchemin, I.; Blase, X.; Marques, M. A. L.; Botti, S. Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal Molecules J. Chem. Theory Comput. 2014, 10, 3934-3943 10.1021/ct5003658
44. Ke, S.-H. All-electron GW methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 205415 10.1103/PhysRevB.84.205415
45. Krause, K.; Harding, M. E.; Klopper, W. Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods Mol. Phys. 2015, 113, 1952-1960 10.1080/00268976.2015.1025113
46. Pham, T. A.; Nguyen, H.-V.; Rocca, D.; Galli, G. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 155148 10.1103/PhysRevB.87.155148
47. Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A. Unified description of ground and excited states of finite systems: the self-consistent GW approach Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 081102 10.1103/PhysRevB.86.081102
48. van Setten, M. J.; Caruso, F.; Sharifzadeh, S.; Ren, X.; Scheffler, M.; Liu, F.; Lischner, J.; Lin, L.; Deslippe, J. R.; Louie, S. G.; Yang, C.; Weigend, F.; Neaton, J. B.; Evers, F.; Rinke, P. GW 100: Benchmarking G0W0 for molecular systems J. Chem. Theory Comput. 2015, 11, 5665 10.1021/acs.jctc.5b00453
49. Malagoli, M.; Coropceanu, V.; da Silva Filho, D. A.; Brédas, J. L. A multimode analysis of the gas-phase photoelectron spectra in oligoacenes J. Chem. Phys. 2004, 120, 7490-7496 10.1063/1.1687675
50. Gallandi, L.; Körzdörfer, T. Long-range corrected DFT meets GW: Vibrationally resolved photoelectron spectra from first principles J. Chem. Theory Comput. 2015, 11, 5391-5400 10.1021/acs.jctc.5b00820
51. Lias, S. G.; Bartmess, J. E. Gas-phase ion thermochemistry. http://webbook.nist.gov/chemistry/ion/ (accessed July 1, 2015).
52. Richard, R. M.; Marshall, M. S.; Dolgounitcheva, O.; Ortiz, J. V.; Brédas, J. L.; Marom, N.; Sherrill, C. D. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules. I. Reference Data at the CCSD(T) Complete Basis Set Limit J. Chem. Theory Comput. 2016, 10.1021/acs.jctc.5b00875
53. Gallandi, L.; Marom, N.; Rinke, P.; Körzdörfer, T. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-empirically Tuned Long-range Corrected Hybrid Functionals J. Chem. Theory Comput. 2016, 10.1021/acs.jctc.5b00873
54. Dolgounitcheva, O.; Díaz-Tinoco, M.; Zakrzewski, V. G.; Richard, R. M.; Marshall, M. S.; Marom, N.; Sherrill, C. D.; Ortiz, J. V. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods J. Chem. Theory Comput. 2016, 10.1021/acs.jctc.5b00872
55. 0 results for the electron gas: Fixed screened potential W-{0} within the random-phase approximation Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 8411-8419 10.1103/PhysRevB.54.8411
56. Ren, X.; Marom, N.; Caruso, F.; Scheffler, M.; Rinke, P. Beyond the GW approximation: A second-order screened exchange correction Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 92, 081104 10.1103/PhysRevB.92.081104
57. Frisch, M. J.; G. W. T; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Ö. Farkas; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J., Gaussian 09, Revision A.1. Gaussian, Inc.: Wallingford, CT, 2009.
58. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab-initio calculation of vibrational absorption and circular-dichroism spectra using density-functional force-fields J. Phys. Chem. 1994, 98, 11623-11627 10.1021/j100096a001
59. Blum, V.; Gehrke, R.; Hanke, F.; Havu, P.; Havu, V.; Ren, X.; Reuter, K.; Scheffler, M. Ab initio molecular simulations with numeric atom-centered orbitals Comput. Phys. Commun. 2009, 180, 2175-2196 10.1016/j.cpc.2009.06.022
60. Havu, V.; Blum, V.; Havu, P.; Scheffler, M. Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions J. Comput. Phys. 2009, 228, 8367-8379 10.1016/j.jcp.2009.08.008
61. Caruso, F.; Rinke, P.; Ren, X.; Rubio, A.; Scheffler, M. Self-consistent GW: All-electron implementation with localized basis functions Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 075105 10.1103/PhysRevB.88.075105
62. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
63. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple (vol 77, pg 3865, 1996) Phys. Rev. Lett. 1997, 78, 1396-1396 10.1103/PhysRevLett.78.1396
64. Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6170 10.1063/1.478522
65. Ortiz, J. V. Electron propagator theory: an approach to prediction and interpretation in quantum chemistry Wiley Interdisciplinary Reviews: Computational Molecular Science 2013, 3, 123-142 10.1002/wcms.1116
66. Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, A. V.; Ortiz, J. V. Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules, and Nucleotide Fragments. In Adv. Quantum Chem.; John, R. S.; Erkki, B., Eds.; Academic Press: 2011; Vol. 62, Chapter 3, pp 105-136.
67. Vydrov, O. A.; Heyd, J.; Krukau, A. V.; Scuseria, G. E. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals J. Chem. Phys. 2006, 125, 074106 10.1063/1.2244560
68. Vydrov, O. A.; Scuseria, G. E. Assessment of a long-range corrected hybrid functional J. Chem. Phys. 2006, 125, 234109 10.1063/1.2409292
69. Stein, T.; Kronik, L.; Baer, R. Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles J. Chem. Phys. 2009, 131, 244119 10.1063/1.3269029
70. Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820 10.1021/ja8087482
71. Baer, R.; Livshits, E.; Salzner, U. Tuned Range-Separated Hybrids in Density Functional Theory Annu. Rev. Phys. Chem. 2010, 61, 85-109 10.1146/annurev.physchem.012809.103321
72. Bruneval, F.; Vast, N.; Reining, L. Effect of self-consistency on quasiparticles in solids Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 74, 045102 10.1103/PhysRevB.74.045102
73. Ren, X.; Marom, N.; Caruso, F.; Scheffler, M.; Rinke, P. Beyond the GW approximation: a second-order screened exchange correction Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 10.1103/PhysRevB.92.081104
74. 0 calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 195143 10.1103/PhysRevB.84.195143
75. Zhang, I. Y.; Ren, X.; Rinke, P.; Blum, V.; Scheffler, M. Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar New J. Phys. 2013, 15, 123033 10.1088/1367-2630/15/12/123033
76. Dunning, T. H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90, 1007-1023 10.1063/1.456153
77. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-set convergence of correlated calculations on water J. Chem. Phys. 1997, 106, 9639-9646 10.1063/1.473863
78. Marom, N.; Körzdörfer, T.; Ren, X.; Tkatchenko, A.; Chelikowsky, J. R. Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters J. Phys. Chem. Lett. 2014, 5, 2395-2401 10.1021/jz5008356
79. 0 calculations: Initialization with the COHSEX operator Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 115148 10.1103/PhysRevB.90.115148
80. Gatti, M.; Bruneval, F.; Olevano, V.; Reining, L. Understanding Correlations in Vanadium Dioxide from First Principles Phys. Rev. Lett. 2007, 99, 266402 10.1103/PhysRevLett.99.266402
81. Vidal, J.; Botti, S.; Olsson, P.; Guillemoles, J.-F.; Reining, L. Strong Interplay between Structure and Electronic Properties in CuIn(S,Se)2: A First-Principles Study Phys. Rev. Lett. 2010, 104, 056401 10.1103/PhysRevLett.104.056401
82. Boulanger, P.; Jacquemin, D.; Duchemin, I.; Blase, X. Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach J. Chem. Theory Comput. 2014, 10, 1212-1218 10.1021/ct401101u
83. Körzdörfer, T.; Parrish, R. M.; Marom, N.; Sears, J. S.; Sherrill, C. D.; Brédas, J.-L. Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 205110 10.1103/PhysRevB.86.205110
84. Körzdörfer, T.; Brédas, J.-L. Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals Acc. Chem. Res. 2014, 47, 3284-3291 10.1021/ar500021t
85. Nelson, W.; Bokes, P.; Rinke, P.; Godby, R. W. Self-interaction in Green's-function theory of the hydrogen atom Phys. Rev. A: At., Mol., Opt. Phys. 2007, 75, 032505 10.1103/PhysRevA.75.032505
86. Aryasetiawan, F.; Sakuma, R.; Karlsson, K. GW approximation with self-screening correction Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 035106 10.1103/PhysRevB.85.035106
87. Fonari, A.; Sutton, C.; Brédas, J.-L.; Coropceanu, V. Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 165205 10.1103/PhysRevB.90.165205
88. Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048-5079 10.1103/PhysRevB.23.5048
89. 0 Demonstrated for Molecules Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 041110 10.1103/PhysRevB.86.041110
90. Salomon, E.; Amsalem, P.; Marom, N.; Vondracek, M.; Kronik, L.; Koch, N.; Angot, T. Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3d orbitals Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 075407 10.1103/PhysRevB.87.075407
91. Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 201205 10.1103/PhysRevB.79.201205
92. Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors (vol 79, 201205, 2009) Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 129903 10.1103/PhysRevB.82.129903
93. Körzdörfer, T. On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors J. Chem. Phys. 2011, 134, 094111 10.1063/1.3556979
94. Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals J. Chem. Phys. 2006, 125, 194112 10.1063/1.2387954
95. + J. Chem. Phys. 2007, 126, 104102 10.1063/1.2566637
96. Vydrov, O. A.; Scuseria, G. E.; Perdew, J. P. Tests of functionals for systems with fractional electron number J. Chem. Phys. 2007, 126, 154109 10.1063/1.2723119
97. Maier, J. P.; Muller, J. f.; Kubota, T.; Yamakawa, M. Ionisation Energies and the Electronic Structures of the N-oxides of Azanaphthalenes and azaanthracenes Helv. Chim. Acta 1975, 58, 1641-1648 10.1002/hlca.19750580619
98. Hush, N. S.; Cheung, A. S.; Hilton, P. R. Binding energies of π- and "lone-pair"-levels in mono- and diaza-phenanthrenes and anthracenes: An He(I) photoelectron spectroscopic study J. Electron Spectrosc. Relat. Phenom. 1975, 7, 385-400 10.1016/0368-2048(75)85003-1
99. Amashukeli, X.; Winkler, J. R.; Gray, H. B.; Gruhn, N. E.; Lichtenberger, D. L. Electron-Transfer Reorganization Energies of Isolated Organic Molecules† J. Phys. Chem. A 2002, 106, 7593-7598 10.1021/jp014148w
100. Dillow, G. W.; Kebarle, P. Electron affinities of aza-substituted polycyclic aromatic hydrocarbons Can. J. Chem. 1989, 67, 1628-1631 10.1139/v89-249
101. Rabalais, J. W. Photoelectron Spectroscopic Investigation of the Electronic Structure of Nitromethane and Nitrobenzene J. Chem. Phys. 1972, 57, 960 10.1063/1.1678346
102. Chowdhury, S.; Heinis, T.; Grimsrud, E. P.; Kebarle, P. Entropy changes and electron affinities from gas-phase electron-transfer equilibria: A- + B = A + B J. Phys. Chem. 1986, 90, 2747-2752 10.1021/j100403a037
103. Fukuda, E. K.; McIver, R. T. Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones J. Am. Chem. Soc. 1985, 107, 2291-2296 10.1021/ja00294a014
104. Chen, E. C. M.; Chen, E. S.; Milligan, M. S.; Wentworth, W. E.; Wiley, J. R. Experimental determination of the electron affinities of nitrobenzene, nitrotoluenes, pentafluoronitrobenzene, and isotopic nitrobenzenes and azulenes J. Phys. Chem. 1992, 96, 2385-2390 10.1021/j100184a069
105. Chen, E. C. M.; Wiley, J. R.; Batten, C. F.; Wentworth, W. E. Determination of the electron affinities of molecules using negative ion mass spectrometry J. Phys. Chem. 1994, 98, 88-94 10.1021/j100052a016
106. Desfrançois, C.; Périquet, V.; Lyapustina, S. A.; Lippa, T. P.; Robinson, D. W.; Bowen, K. H.; Nonaka, H.; Compton, R. N. Electron binding to valence and multipole states of molecules: Nitrobenzene, para- and meta-dinitrobenzenes J. Chem. Phys. 1999, 111, 4569-4576 10.1063/1.479218
107. Egdell, R.; Green, J. C.; Rao, C. N. R. Photoelectron spectra of substituted benzenes Chem. Phys. Lett. 1975, 33, 600-607 10.1016/0009-2614(75)85784-8
108. Kobayashi, T.; Nagakura, S. Photoelectron Spectra of Substituted Benzenes Bull. Chem. Soc. Jpn. 1974, 47, 2563-2572 10.1246/bcsj.47.2563
109. Kobayashi, T. A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes Phys. Lett. A 1978, 69, 105-108 10.1016/0375-9601(78)90371-7
110. Palmer, M. H.; Moyes, W.; Spiers, M.; Neil, J.; Ridyard, A. The electronic structure of substituted benzenes ab initio calculations and photoelectron spectra for nitrobenzene, the nitrotoluenes, dinitrobenzenes and fluoronitrobenzenes J. Mol. Struct. 1979, 55, 243-263 10.1016/0022-2860(79)80216-1
111. Kimura, K. Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules: Ionization Energies, Ab Initio Assignments, and Valence Electronic Structure for 200 Molecules; Scientific Societies Press: Tokyo, 1981.
112. Klasinc, L.; Kovac, B.; Gusten, H. Photoelectron spectra of acenes. Electronic structure and substituent effects Pure Appl. Chem. 1983, 55, 289-298 10.1351/pac198855020289
113. Katsumata, S.; Shiromaru, H.; Mitani, K.; Iwata, S.; Kimura, K. Photoelectron angular distribution and assignments of photoelectron spectra of nitrogen dioxide, nitromethane and nitrobenzene Chem. Phys. 1982, 69, 423-431 10.1016/0301-0104(82)88080-4
114. Galasso, V.; Colonna, F. P.; Distefano, G. Photoelectron spectra of 1,2-indandione, 1,3-indandione and heterocyclic analogues J. Electron Spectrosc. Relat. Phenom. 1977, 10, 227-237 10.1016/0368-2048(77)85022-6
115. Almemark, M.; Bäckvall, J. E.; Moberg, C.; Åkermark, B.; Åsbrink, L.; Roos, B. Ab initio calculations and assignment of photoelectron spectra of maleic and succinic anhydride Tetrahedron 1974, 30, 2503-2508 10.1016/S0040-4020(01)97122-4
116. Paul, G.; Kebarle, P. Electron affinities of cyclic unsaturated dicarbonyls: maleic anhydrides, maleimides, and cyclopentenedione J. Am. Chem. Soc. 1989, 111, 464-470 10.1021/ja00184a009
117. Compton, R. N.; Reinhardt, P. W.; Cooper, C. D. Mass spectrometry utilizing collisional ionization of cesium: Maleic anhydride and succinic anhydride J. Chem. Phys. 1974, 60, 2953 10.1063/1.1681475
118. Brundle, C. R.; Robin, M. B.; Kuebler, N. A. Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules J. Am. Chem. Soc. 1972, 94, 1466-1475 10.1021/ja00760a008
119. Dewar, M. J. S.; Worley, S. D. Photoelectron Spectra of Molecules. I. Ionization Potentials of Some Organic Molecules and Their Interpretation J. Chem. Phys. 1969, 50, 654-667 10.1063/1.1671114
120. Kobayashi, T. Photoelectron spectra of p-benzoquinones J. Electron Spectrosc. Relat. Phenom. 1975, 7, 349-353 10.1016/0368-2048(75)80074-0
121. Lauer, G.; Schäfer, W.; Schweig, A. Assignment of the four lowest ionized states of p-benzoquinone and the question of "lone pair splitting" in this system Chem. Phys. Lett. 1975, 33, 312-315 10.1016/0009-2614(75)80164-3
122. Dougherty, D.; McGlynn, S. P. Photoelectron spectroscopy of carbonyls. 1,4-benzoquinones J. Am. Chem. Soc. 1977, 99, 3234 10.1021/ja00452a005
123. Cowan, D. O.; Gleiter, R.; Hashmall, J. A.; Heilbronner, E.; Hornung, V. Interaction between the Orbitals of Lone Pair Electrons in Dicarbonyl Compounds Angew. Chem., Int. Ed. Engl. 1971, 10, 401-402 10.1002/anie.197104011
124. Fu, Q.; Yang, J.; Wang, X.-B. On the Electronic Structures and Electron Affinities of the m-Benzoquinone (BQ) Diradical and the o-, p-BQ Molecules: A Synergetic Photoelectron Spectroscopic and Theoretical Study J. Phys. Chem. A 2011, 115, 3201-3207 10.1021/jp1120542
125. Schiedt, J.; Weinkauf, R. Resonant photodetachment via shape and Feshbach resonances: p-benzoquinone anions as a model system J. Chem. Phys. 1999, 110, 304-314 10.1063/1.478066
126. Heinis, T.; Chowdhury, S.; Scott, S. L.; Kebarle, P. Electron affinities of benzo-, naphtho-, and anthraquinones determined from gas-phase equilibria measurements J. Am. Chem. Soc. 1988, 110, 400-407 10.1021/ja00210a015
127. Sato, N.; Seki, K.; Inokuchi, H. Ultraviolet photoelectron spectra of tetrahalogeno-p-benzoquinones and hexahalogenobenzenes in the solid state J. Chem. Soc., Faraday Trans. 2 1981, 77, 47-53 10.1039/f29817700047
128. Cooper, C. D.; Frey, W. F.; Compton, R. N. Negative ion properties of fluoranil, chloranil, and bromanil: Electron affinities J. Chem. Phys. 1978, 69, 2367 10.1063/1.436919
129. Dauth, M.; Korzdorfer, T.; Kummel, S.; Ziroff, J.; Wiessner, M.; Scholl, A.; Reinert, F.; Arita, M.; Shimada, K. Orbital Density Reconstruction for Molecules Phys. Rev. Lett. 2011, 107, 107 10.1103/PhysRevLett.107.193002
130. Kaplan, F.; Weigend, F.; Evers, F.; van Setten, M. J. Offdiagonal self-energy terms and partially self-consistency in GW-calculations for single molecules: efficient implementation and quantitative effects on ionization potentials J. Chem. Theory Comput. 2015, 11, 5152 10.1021/acs.jctc.5b00394
131. Caruso, F.; Atalla, V.; Ren, X.; Rubio, A.; Scheffler, M.; Rinke, P. First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 085141 10.1103/PhysRevB.90.085141