Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

Accounts of Chemical Research

Volumn 47, Issue 11, 2014, Pages 3284-3291

  Körzdörfer, Thomas ^a   Brédas, Jean Luc ^b,c  

^a UNIVERSITY OF POTSDAM   (Germany)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^c KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84906866533     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar500021t     Document Type: Article

References (39)

1. Shirakawa, H.; Louis, E. J.; MacDiarmid, A. G.; Chiang, C. K.; Heeger, A. J. Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH) J. Chem. Soc., Chem. Commun. 1977, 578-580
2. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
3. Sham, L. J.; Kohn, W. One-Particle Properties of an Inhomogeneous Interacting Electron Gas Phys. Rev. 1966, 145, 561-567
4. Runge, E.; Gross, E. K. U. Density-Functional Theory for Time-Dependent Systems Phys. Rev. Lett. 1984, 52, 997-1000
5. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
6. Erratum: Phys. Rev. Lett. 1997, 78, 1396.
7. Zhao, Y.; Truhlar, D. G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions J. Chem. Phys. 2006, 125, 194101
8. 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
9. Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6170
10. Zhao, Y.; Truhlar, D. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Theor. Chem. Acc. 2008, 120, 215-241
11. 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
12. Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Many-electron self-interaction error in approximate density functionals J. Chem. Phys. 2006, 125, 201102
13. Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 1981, 23, 5048-5079
14. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
15. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Phys. Rev. Lett. 1982, 49, 1691-1694
16. Kümmel, S.; Kronik, L. Orbital-dependent density functionals: Theory and applications Rev. Mod. Phys. 2008, 80, 3-60
17. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Challenges for Density Functional Theory Chem. Rev. 2011, 112, 289-320
18. Baer, R.; Livshits, E.; Salzner, U. Tuned Range-Separated Hybrids in Density Functional Theory Annu. Rev. Phys. Chem. 2010, 61, 85-109
19. 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
20. Savin, A.; Flad, H.-J. Density functionals for the Yukawa electron-electron interaction Int. J. Quantum Chem. 1995, 56, 327-332
21. Vydrov, O. A.; Scuseria, G. E. Assessment of a long-range corrected hybrid functional J. Chem. Phys. 2006, 125, 234109
22. Chai, J. D.; Head-Gordon, M. Systematic optimization of long-range corrected hybrid density functionals J. Chem. Phys. 2008, 128, 084106
23. 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
24. 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
25. 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
26. 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
27. Körzdörfer, T.; Sears, J. S.; Sutton, C.; Brédas, J.-L. Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length J. Chem. Phys. 2011, 135, 204107
28. Robin, M. B.; Day, P. Mixed Valence Chemistry-A Survey and Classification. In Advances in Inorganic Chemistry and Radiochemistry; Emeleus, H. J.; Sharpe, A. G., Eds.; Academic Press: Waltham, MA, 1967; Vol. 10; pp 247-422.
29. Sutton, C.; Körzdörfer, T.; Coropceanu, V.; Brédas, J.-L. Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems J. Phys. Chem. C 2013, 118, 3925-3934
30. Glaesemann, K. R.; Govind, N.; Krishnamoorthy, S.; Kowalski, K. EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule J. Phys. Chem. A 2010, 114, 8764-8771
31. Sears, J. S.; Chance, R. R.; Brédas, J. L. Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit J. Am. Chem. Soc. 2010, 132, 13313-13319
32. Sutton, C.; Körzdörfer, T.; Gray, M. T.; Brunsfeld, M.; Parrish, R. M.; Sherrill, C. D.; Sears, J. S.; Brédas, J.-L. Accurate description of torsion potentials in conjugated polymers using density functionals free of self-interaction error J. Chem. Phys. 2014, 140, 054310
33. Meier, H.; Stalmach, U.; Kolshorn, H. Effective conjugation length and UV/vis spectra of oligomers Acta Polym. 1997, 48, 379-384
34. Körzdörfer, T.; Parrish, R. M.; Sears, J. S.; Sherrill, C. D.; Brédas, J.-L. On the relationship between bond-length alternation and many-electron self-interaction error J. Chem. Phys. 2012, 137, 124305
35. Yannoni, C. S.; Clarke, T. C. Molecular Geometry of cis- and trans-Polyacetylene by Nutation NMR Spectroscopy Phys. Rev. Lett. 1983, 51, 1191-1193
36. 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
37. Kuritz, N.; Stein, T.; Baer, R.; Kronik, L. Charge-Transfer-like π-π∗ Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution J. Chem. Theory Comput. 2011, 7, 2408-2415
38. Pandey, L.; Doiron, C.; Sears, J. S.; Bredas, 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, 14243-14248
39. Sears, J. S.; Körzdörfer, T.; Zhang, C.-R.; Brédas, J.-L. Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals J. Chem. Phys. 2011, 135, 151103