Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally tuned range-separated hybrid functional

Journal of Chemical Theory and Computation

Volumn 10, Issue 5, 2014, Pages 1934-1952

  Egger, David A ^a,b   Weissman, Shira ^b   Refaely Abramson, Sivan ^b   Sharifzadeh, Sahar ^c   Dauth, Matthias ^d   Baer, Roi ^e   Kümmel, Stephan ^d   Neaton, Jeffrey B ^c,f   Zojer, Egbert ^a   Kronik, Leeor ^b  

^a GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF BAYREUTH   (Germany)

^e HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^f UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84900540504     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400956h     Document Type: Article

References (141)

1. Hüfner, S. Photoelectron Spectroscopy: Principles and Applications, 3 rd ed.; Springer: Berlin, 2003; Advanced Texts in Physics.
2. Martin, R. M. Electronic Structure: Basic Theory and Practical Methods; Cambridge University Press: Cambridge, U. K., 2004.
3. Kronik, L.; Kümmel, S. Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory. Top. Curr. Chem. In press.
4. Hedin, L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Phys. Rev. 1965, 139, A796-A823
5. Hybertsen, M.; Louie, S. Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies Phys. Rev. B 1986, 34, 5390-5413
6. Aulbur, W. G.; Jönsson, L.; Wilkins, J. W. Quasiparticle Calculations in Solids. In Solid State Physics; Elsevier: Amsterdam, 1999; Vol. 54, pp 1-218.
7. Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density-Functional versus Many-Body Green's-Function Approaches Rev. Mod. Phys. 2002, 74, 601-659
8. Grossman, J.; Rohlfing, M.; Mitas, L.; Louie, S.; Cohen, M. High Accuracy Many-Body Calculational Approaches for Excitations in Molecules Phys. Rev. Lett. 2001, 86, 472-475
9. 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 2011, 83, 115103
10. 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
11. Qian, X.; Umari, P.; Marzari, N. Photoelectron Properties of DNA and RNA Bases from Many-Body Perturbation Theory Phys. Rev. B 2011, 84, 075103
12. Sharifzadeh, S.; Biller, A.; Kronik, L.; Neaton, J. B. Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA from First Principles Phys. Rev. B 2012, 85, 125307
13. 0 Demonstrated for Molecules Phys. Rev. B 2012, 86, 041110(R)
14. 0 Approximation. Eur. Phys. J. B 2012, 85.
15. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press; Clarendon Press: New York, 1989.
16. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory: An Approach to the Quantum Many-Body Problem; Springer-Verlag: Berlin, 1990.
17. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
18. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
19. Sham, L.; Kohn, W. One-Particle Properties of an Inhomogeneous Interacting Electron Gas Phys. Rev. 1966, 145, 561-567
20. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Phys. Rev. Lett. 1982, 49, 1691-1694
21. Levy, M.; Perdew, J.; Sahni, V. Exact Differential Equation for the Density and Ionization Energy of a Many-Particle System Phys. Rev. A 1984, 30, 2745-2748
22. Almbladh, C.-O.; von Barth, U. Exact Results for the Charge and Spin Densities, Exchange-Correlation Potentials, and Density-Functional Eigenvalues Phys. Rev. B 1985, 31, 3231-3244
23. Perdew, J.; Levy, M. Comment on "Significance of the Highest Occupied Kohn-Sham Eigenvalue Phys. Rev. B 1997, 56, 16021-16028
24. Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. Interpretation of the Kohn-Sham Orbital Energies as Approximate Vertical Ionization Potentials J. Chem. Phys. 2002, 116, 1760
25. Trzhaskovskaya, M. B.; Nefedov, V. I.; Yarzhemsky, V. G. Photoelectron Angular Distribution Parameters for Elements Z=1 to Z=54 in the Photoelectron Energy Range 100-5000 eV At. Data Nucl. Data Tables 2001, 77, 97-159
26. Kümmel, S.; Kronik, L. Orbital-Dependent Density Functionals: Theory and Applications Rev. Mod. Phys. 2008, 80, 3
27. Baerends, E. J.; Ros, P. Self-Consistent Molecular Hartree-Fock-Slater Calculations II. The Effect of Exchange Scaling in Some Small Molecules Chem. Phys. 1973, 2, 52-59
28. Perdew, J. P. Orbital Functional for Exchange and Correlation: Self-Interaction Correction to the Local Density Approximation Chem. Phys. Lett. 1979, 64, 127-130
29. Salzner, U.; Baer, R. Koopmans' Springs to Life J. Chem. Phys. 2009, 131, 231101
30. Faber, C.; Attaccalite, C.; Olevano, V.; Runge, E.; Blase, X. First-Principles GW Calculations for DNA and RNA Nucleobases Phys. Rev. B 2011, 83, 115123
31. Teale, A. M.; De Proft, F.; Tozer, D. J. Orbital Energies and Negative Electron Affinities from Density Functional Theory: Insight from the Integer Discontinuity J. Chem. Phys. 2008, 129, 044110
32. Kronik, L.; Stein, T.; Refaely-Abramson, S.; Baer, R. Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals J. Chem. Theory Comput. 2012, 8, 1515-1531
33. 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 2006, 73, 195208
34. Marom, N.; Hod, O.; Scuseria, G. E.; Kronik, L. Electronic Structure of Copper Phthalocyanine: A Comparative Density Functional Theory Study J. Chem. Phys. 2008, 128, 164107
35. Marom, N.; Kronik, L. Density Functional Theory of Transition Metal Phthalocyanines, I: Electronic Structure of NiPc and CoPc-self-Interaction Effects Appl. Phys. A: Mater. Sci. Process. 2008, 95, 159-163
36. 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 2009, 79, 201205
37. Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. Erratum: When to Trust Photoelectron Spectra from Kohn-Sham Eigenvalues: The Case of Organic Semiconductors [Phys. Rev. B 79, 201205 (2009)] Phys. Rev. B 2010, 82, 129903
38. Puschnig, P.; Reinisch, E.-M.; Ules, T.; Koller, G.; Soubatch, S.; Ostler, M.; Romaner, L.; Tautz, F. S.; Ambrosch-Draxl, C.; Ramsey, M. G. Orbital Tomography: Deconvoluting Photoemission Spectra of Organic Molecules Phys. Rev. B 2011, 84, 235427
39. Brena, B.; Puglia, C.; de Simone, M.; Coreno, M.; Tarafder, K.; Feyer, V.; Banerjee, R.; Göthelid, E.; Sanyal, B.; Oppeneer, P. M.; Eriksson, O. Valence-Band Electronic Structure of Iron Phthalocyanine: An Experimental and Theoretical Photoelectron Spectroscopy Study J. Chem. Phys. 2011, 134, 074312
40. Vogel, M.; Schmitt, F.; Sauther, J.; Baumann, B.; Altenhof, A.; Lach, S.; Ziegler, C. Photoionization Cross-Section Weighted DFT Simulations as Promising Tool for the Investigation of the Electronic Structure of Open Shell Metal-Phthalocyanines Anal. Bioanal. Chem. 2011, 400, 673-678
41. Dauth, M.; Körzdörfer, T.; Kümmel, S.; Ziroff, J.; Wiessner, M.; Schöll, A.; Reinert, F.; Arita, M.; Shimada, K. Orbital Density Reconstruction for Molecules. Phys. Rev. Lett. 2011, 107, 193002.
42. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
43. Kraisler, E.; Kronik, L. Phys. Rev. Lett. 2013, 110, 126403 118
44. Armiento, R.; Kümmel, S. Phys. Rev. Lett. 2013, 111, 036402
45. Perdew, J.; Levy, M. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Phys. Rev. Lett. 1983, 51, 1884-1887
46. Borgoo, A.; Teale, A. M.; Tozer, D. J. Effective Homogeneity of the Exchange-correlation and Non-Interacting Kinetic Energy Functionals under Density Scaling J. Chem. Phys. 2012, 136, 034101
47. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B 1981, 23, 5048-5079
48. Baer, R.; Livshits, E.; Salzner, U. Tuned Range-Separated Hybrids in Density Functional Theory Annu. Rev. Phys. Chem. 2010, 61, 85-109
49. Seidl, A.; Görling, A.; Vogl, P.; Majewski, J.; Levy, M. Generalized Kohn-Sham Schemes and the Band-Gap Problem Phys. Rev. B 1996, 53, 3764-3774
50. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372
51. 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
52. Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for Mixing Exact Exchange with Density Functional Approximations J. Chem. Phys. 1996, 105, 9982
53. Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Phys. Rev. Lett. 2010, 105, 266802
54. Körzdörfer, T.; Kümmel, S. Single-Particle and Quasiparticle Interpretation of Kohn-Sham and Generalized Kohn-Sham Eigenvalues for Hybrid Functionals Phys. Rev. B 2010, 82, 155206
55. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals J. Chem. Phys. 2001, 115, 3540
56. Leininger, T.; Stoll, H.; Werner, H.-J.; Savin, A. Combining Long-Range Configuration Interaction with Short-Range Density Functionals Chem. Phys. Lett. 1997, 275, 151-160
57. Baer, R.; Neuhauser, D. Density Functional Theory with Correct Long-Range Asymptotic Behavior Phys. Rev. Lett. 2005, 94, 043002
58. Refaely-Abramson, S.; Baer, R.; Kronik, L. Fundamental and Excitation Gaps in Molecules of Relevance for Organic Photovoltaics from an Optimally Tuned Range-Separated Hybrid Functional Phys. Rev. B 2011, 84, 075144
59. Refaely-Abramson, S.; Sharifzadeh, S.; Govind, N.; Autschbach, J.; Neaton, J. B.; Baer, R.; Kronik, L. Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional Phys. Rev. Lett. 2012, 109, 226405
60. Refaely-Abramson, S.; Sharifzadeh, S.; Jain, M.; Baer, R.; Neaton, J. B.; Kronik, L. Gap Renormalization of Molecular Crystals from Density Functional Theory Phys. Rev. B 2013, 88, 081204(R)
61. Srebro, M.; Autschbach, J. Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient J. Phys. Chem. Lett. 2012, 3, 576-581
62. 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 2012, 86, 245127
63. 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 2012, 86, 205110
64. Van den Brink, J.; Morpurgo, A. F. Materials Science: Magnetic Blue Nature 2007, 450, 177-178
65. Heutz, S.; Mitra, C.; Wu, W.; Fisher, A. J.; Kerridge, A.; Stoneham, M.; Harker, A. H.; Gardener, J.; Tseng, H.-H.; Jones, T. S.; Renner, C.; Aeppli, G. Molecular Thin Films: A New Type of Magnetic Switch Adv. Mater. 2007, 19, 3618-3622
66. Mugarza, A.; Lorente, N.; Ordejón, P.; Krull, C.; Stepanow, S.; Bocquet, M.-L.; Fraxedas, J.; Ceballos, G.; Gambardella, P. Orbital Specific Chirality and Homochiral Self-Assembly of Achiral Molecules Induced by Charge Transfer and Spontaneous Symmetry Breaking. Phys. Rev. Lett. 2010, 105, 115702.
67. Díez-Pérez, I.; Hihath, J.; Lee, Y.; Yu, L.; Adamska, L.; Kozhushner, M. A.; Oleynik, I. I.; Tao, N. Rectification and Stability of a Single Molecular Diode with Controlled Orientation Nat. Chem. 2009, 1, 635-641
68. Egger, D. A.; Rissner, F.; Rangger, G. M.; Hofmann, O. T.; Wittwer, L.; Heimel, G.; Zojer, E. Self-Assembled Monolayers of Polar Molecules on Au(111) Surfaces: Distributing the Dipoles Phys. Chem. Chem. Phys. 2010, 12, 4291
69. Rissner, F.; Egger, D. A.; Natan, A.; Körzdörfer, T.; Kümmel, S.; Kronik, L.; Zojer, E. Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units J. Am. Chem. Soc. 2011, 133, 18634-18645
70. 0 Calculations Phys. Rev. B 2011, 84, 195143
71. Even more general range-separation schemes can be devised, e.g., to include a middle-range as well. See, e.g. Lucero, M. J.; Henderson, T. M.; Scuseria, G. E. J. Phys.: Condens. Matter 2012, 24, 145504
72. Yanai, T.; Tew, D. P.; Handy, N. C. A New Hybrid Exchange-correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51-57
73. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
74. Rohrdanz, M. A.; Martins, K. M.; Herbert, J. M. 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 J. Chem. Phys. 2009, 130, 054112
75. Livshits, E.; Baer, R. A Well-Tempered Density Functional Theory of Electrons in Molecules Phys. Chem. Chem. Phys. 2007, 9, 2932
76. 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
77. 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
78. Körzdörfer, T.; Sears, J. S.; Sutton, C.; Brédas, J.-L. Long-Range Corrected Hybrid Functionals for πConjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length J. Chem. Phys. 2011, 135, 204107
79. Pandey, L.; Doiron, C.; Sears, J. S.; Brédas, J.-L. Lowest Excited States and Optical Absorption Spectra of Donor-acceptor Copolymers for Organic Photovoltaics: A New Picture Emerging from Tuned Long-Range Corrected Density Functionals Phys. Chem. Chem. Phys. 2012, 14, 14243
80. Sun, H.; Autschbach, J. Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores ChemPhysChem 2013, 14, 2450-2461
81. Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A., Jr.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Yeh Lin, C.; Van Voorhis, T.; Hung Chien, S.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C.-P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Min Rhee, Y.; Ritchie, J.; Rosta, E.; David Sherrill, C.; Simmonett, A. C.; Subotnik, J. E.; Lee Woodcock, H., III; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F., III; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172
82. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A. NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489
83. 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
84. Karolewski, A.; Kronik, L.; Kümmel, S. Using Optimally Tuned Range Separated Hybrid Functionals in Ground-State Calculations: Consequences and Caveats J. Chem. Phys. 2013, 138, 204115
85. Deslippe, J.; Samsonidze, G.; Strubbe, D. A.; Jain, M.; Cohen, M. L.; Louie, S. G. BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures Comput. Phys. Commun. 2012, 183, 1269-1289
86. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502
87. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
88. Deslippe, J.; Samsonidze, G.; Jain, M.; Cohen, M. L.; Louie, S. G. Coulomb-Hole Summations and Energies for GW Calculations with Limited Number of Empty Orbitals: A Modified Static Remainder Approach. Phys. Rev. B 2013, 87, 165124.
89. Körzdörfer, T.; Kümmel, S.; Mundt, M. Self-Interaction Correction and the Optimized Effective Potential J. Chem. Phys. 2008, 129, 014110
90. Hofmann, D.; Klüpfel, S.; Klüpfel, P. Kümmel, S. Using Complex Degrees of Freedom in the Kohn-Sham Self-Interaction Correction Phys. Rev. A 2012, 85, 062514
91. Krieger, J. B.; Li, Y.; Iafrate, G. J. Derivation and Application of an Accurate Kohn-Sham Potential with Integer Discontinuity Phys. Lett. A 1990, 146, 256-260
92. Körzdörfer, T.; Mundt, M.; Kümmel, S. Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory Phys. Rev. Lett. 2008, 100, 133004
93. Mundt, M. Kümmel, S. Photoelectron Spectra of Anionic Sodium Clusters from Time-Dependent Density-Functional Theory in Real Time Phys. Rev. B 2007, 76, 035413
94. Kronik, L.; Makmal, A.; Tiago, M. L.; Alemany, M. M. G.; Jain, M.; Huang, X.; Saad, Y.; Chelikowsky, J. R. PARSEC-the Pseudopotential Algorithm for Real-Space Electronic Structure Calculations: Recent Advances and Novel Applications to Nano-Structures Phys. Status Solidi B 2006, 243, 1063-1079
95. Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics J. Mol. Graphics 1996, 14, 33-38
96. Kokalj, A. XCrySDen-a New Program for Displaying Crystalline Structures and Electron Densities J. Mol. Graphics Modell. 1999, 17, 176-179
97. Liu, S.-Y.; Alnama, K.; Matsumoto, J.; Nishizawa, K.; Kohguchi, H.; Lee, Y.-P.; Suzuki, T.; He, I. Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging J. Phys. Chem. A 2011, 115, 2953-2965
98. 3 S) Atoms and Assignments of Ionic States J. Phys. Chem. A 2000, 104, 6940-6950
99. Potts, A. W.; Holland, D. M. P.; Trofimov, A. B.; Schirmer, J.; Karlsson, L.; Siegbahn, K. An Experimental and Theoretical Study of the Valence Shell Photoelectron Spectra of Purine and Pyrimidine Molecules J. Phys. B: At., Mol. Opt. Phys. 2003, 36, 3129-3143
100. Jones, R. O.; Gunnarsson, O. The Density Functional Formalism, Its Applications and Prospects Rev. Mod. Phys. 1989, 61, 689-746
101. Ren, X.; Rinke, P.; Blum, V.; Wieferink, J.; Tkatchenko, A.; Sanfilippo, A.; Reuter, K.; Scheffler, M. Resolution-of-Identity Approach to Hartree-Fock, Hybrid Density Functionals, RPA, MP2 and GW with Numeric Atom-Centered Orbital Basis Functions New J. Phys. 2012, 14, 053020
102. Bruneval, F.; Marques, M. A. L. Benchmarking the Starting Points of the GW Approximation for Molecules J. Chem. Theory Comput. 2013, 9, 324-329
103. 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 2012, 86, 081102(R)
104. 2 Phys. Rev. B 2010, 82, 085203
105. 0 Band Gap of ZnO: Effects of Plasmon-Pole Models Phys. Rev. B 2011, 84, 241201(R)
106. Vydrov, O. A.; Scuseria, G. E. Assessment of a Long-Range Corrected Hybrid Functional J. Chem. Phys. 2006, 125, 234109
107. 84 Dianions Phys. Rev. Lett. 2003, 91, 113006
108. Walter, M.; Häkkinen, H. Photoelectron Spectra from First Principles: From the Many-Body to the Single-Particle Picture New J. Phys. 2008, 10, 043018
109. Sharp, R.; Horton, G. A Variational Approach to the Unipotential Many-Electron Problem Phys. Rev. 1953, 90, 317-317
110. Talman, J.; Shadwick, W. Optimized Effective Atomic Central Potential Phys. Rev. A 1976, 14, 36-40
111. Sahni, V.; Gruenebaum, J.; Perdew, J. Study of the Density-Gradient Expansion for the Exchange Energy Phys. Rev. B 1982, 26, 4371-4377
112. Marom, N.; Tkatchenko, A.; Scheffler, M.; Kronik, L. Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers J. Chem. Theory Comput. 2010, 6, 81-90
113. Stowasser, R.; Hoffmann, R. What Do the Kohn-Sham Orbitals and Eigenvalues Mean? J. Am. Chem. Soc. 1999, 121, 3414-3420
114. Segev, L.; Salomon, A.; Natan, A.; Cahen, D.; Kronik, L.; Amy, F.; Chan, C.; Kahn, A. Electronic Structure of Si(111)-Bound Alkyl Monolayers: Theory and Experiment. Phys. Rev. B 2006, 74, 165323.
115. Hwang, J.; Kim, E.-G.; Liu, J.; Bredas, J.-L.; Duggal, A.; Kahn, A. Photoelectron Spectroscopic Study of the Electronic Band Structure of Polyfluorene and Fluorene-Arylamine Copolymers at Interfaces J. Phys. Chem. C 2007, 111, 1378-1384
116. Palummo, M.; Hogan, C.; Sottile, F.; Bagalá, P.; Rubio, A. Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation J. Chem. Phys. 2009, 131, 084102
117. Mok, D. K. W.; Neumann, R.; Handy, N. C. Dynamical and Nondynamical Correlation J. Phys. Chem. 1996, 100, 6225-6230
118. 2 J. Chem. Phys. 1997, 107, 5007
119. Mundt, M.; Kümmel, S.; Huber, B.; Moseler, M. Photoelectron Spectra of Sodium Clusters: The Problem of Interpreting Kohn-Sham Eigenvalues Phys. Rev. B 2006, 73, 205407
120. Sek, S. EC-STM Study of Potential-Controlled Adsorption of Substituted Pyrimidinethiol on Au(111) Langmuir 2009, 25, 13488-13492
121. Lörtscher, E.; Gotsmann, B.; Lee, Y.; Yu, L.; Rettner, C.; Riel, H. Transport Properties of a Single-Molecule Diode ACS Nano 2012, 6, 4931-4939
122. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
123. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906
124. Janesko, B. G.; Henderson, T. M.; Scuseria, G. E. Screened Hybrid Density Functionals for Solid-State Chemistry and Physics Phys. Chem. Chem. Phys. 2009, 11, 443
125. Ren, J.; Meng, S.; Wang, Y.-L.; Ma, X.-C.; Xue, Q.-K.; Kaxiras, E. Properties of Copper (fluoro-)phthalocyanine Layers Deposited on Epitaxial Graphene J. Chem. Phys. 2011, 134, 194706
126. Bisti, F.; Stroppa, A.; Picozzi, S.; Ottaviano, L. Fingerprints of the Hydrogen Bond in the Photoemission Spectra of Croconic Acid Condensed Phase: An X-Ray Photoelectron Spectroscopy and Ab-Initio Study J. Chem. Phys. 2011, 134, 174505
127. Bisti, F.; Stroppa, A.; Donarelli, M.; Picozzi, S.; Ottaviano, L. Electronic Structure of tris(8-hydroxyquinolinato)aluminium(III) Revisited Using the Heyd-Scuseria-Ernzerhof Hybrid Functional: Theory and Experiments Phys. Rev. B 2011, 84, 195112
128. Bisti, F.; Stroppa, A.; Perrozzi, F.; Donarelli, M.; Picozzi, S.; Coreno, M.; de Simone, M.; Prince, K. C.; Ottaviano, L. The Electronic Structure of Gas Phase Croconic Acid Compared to the Condensed Phase: More Insight into the Hydrogen Bond Interaction J. Chem. Phys. 2013, 138, 014308
129. Stein, T.; Autschbach, J.; Govind, N.; Kronik, L.; Baer, R. Curvature and Frontier Orbital Energies in Density Functional Theory J. Phys. Chem. Lett. 2012, 3, 3740-3744
130. Moore, B.; Srebro, M.; Autschbach, J. Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone J. Chem. Theory Comput. 2012, 8, 4336-4346
131. Marom, N.; Kronik, L. Density Functional Theory of Transition Metal Phthalocyanines, II: Electronic Structure of MnPc and FePc-symmetry and Symmetry Breaking Appl. Phys. A: Mater. Sci. Process. 2008, 95, 165-172
132. The Porphyrin Handbook; Academic Press: San Diego, CA, 2000; Vol 19: Applications of Phthalocyanines.
133. Sato, N.; Seki, K.; Inokuchi, H. Polarization Energies of Organic Solids Determined by Ultraviolet Photoelectron Spectroscopy J. Chem. Soc., Faraday Trans. 2 1981, 77, 1621
134. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces Phys. Rev. Lett. 2006, 97, 216405
135. Risko, C.; Brédas, J.-L. Top. Curr. Chem. In press; DOI: 10.1007/128-2013-459.
136. Sini, G.; Sears, J. S.; Brédas, J.-L. Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene- Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case J. Chem. Theory Comput. 2011, 7, 602-609
137. Phillips, H.; Zheng, S.; Hyla, A.; Laine, R.; Goodson, T.; Geva, E.; Dunietz, B. D. Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals J. Phys. Chem. A 2012, 116, 1137-1145
138. Foster, M. E.; Wong, B. M. Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases J. Chem. Theory Comput. 2012, 8, 2682-2687
139. Evangelista, F.; Carravetta, V.; Stefani, G.; Jansik, B.; Alagia, M.; Stranges, S.; Ruocco, A. Electronic Structure of Copper Phthalocyanine: An Experimental and Theoretical Study of Occupied and Unoccupied Levels J. Chem. Phys. 2007, 126, 124709
140. Murdey, R.; Sato, N.; Bouvet, M. Frontier Electronic Structures in Fluorinated Copper Phthalocyanine Thin Films Studied Using Ultraviolet and Inverse Photoemission Spectroscopies Mol. Cryst. Liq. Cryst. 2006, 455, 211-218
141. Hill, I. G.; Kahn, A.; Soos, Z. G.; Pascal, R. A., Jr. Charge-Separation Energy in Films of πConjugated Organic Molecules Chem. Phys. Lett. 2000, 327, 181-188