Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Journal of Chemical Physics

Volumn 140, Issue 10, 2014, Pages

  Kubas, Adam ^a   Hoffmann, Felix ^a   Heck, Alexander ^b   Oberhofer, Harald ^c   Elstner, Marcus ^b   Blumberger, Jochen ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DATABASE SYSTEMS; DIMERS; SEMICONDUCTING ORGANIC COMPOUNDS; SYSTEMATIC ERRORS;

AB INITO CALCULATIONS; COUPLED-CLUSTER MODELS; DENSITY FUNCTIONALS; ELECTRONIC COUPLING MATRIX ELEMENTS; HARTREE-FOCK EXCHANGES; HIGH-LEVEL AB INITIO CALCULATIONS; MULTI REFERENCE CONFIGURATION INTERACTIONS; SELF-CONSISTENT CHARGES;

COUPLINGS;

EID: 84896368731     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4867077     Document Type: Article

References (122)

1. R. A. Marcus, J. Chem. Phys. 24, 966 (1956). 10.1063/1.1742723
2. A. Warshel, J. Phys. Chem. 86, 2218 (1982). 10.1021/j100209a016
3. M. D. Newton, Chem. Rev. 91, 767 (1991). 10.1021/cr00005a007
4. E. Rosta and A. Warshel, J. Chem. Theory Comput. 8, 3574 (2012). 10.1021/ct2009329
5. Q. Wu, B. Kaduk, and T. Van Voorhis, J. Chem. Phys. 130, 034109 (2009). 10.1063/1.3059784
6. G. Voth, Acc. Chem. Res. 39, 143 (2006). 10.1021/ar0402098
7. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
8. T. Pacher and L. S. Cederbaum, J. Chem. Phys. 89, 7367 (1988). 10.1063/1.455268
9. W. Domcke and C. Woywood, Chem. Phys. Lett. 216, 362 (1993). 10.1016/0009-2614(93)90110-M
10. R. J. Cave and M. D. Newton, J. Chem. Phys. 106, 9213 (1997). 10.1063/1.474023
11. R. J. Cave and M. D. Newton, Chem. Phys. Lett. 249, 15 (1996). 10.1016/0009-2614(95)01310-5
12. R. S. Mulliken, J. Am. Chem. Soc. 74, 811 (1952). 10.1021/ja01123a067
13. R. S. Mulliken and W. B. Person, Molecular Complexes (Wiley, New York, 1969).
14. N. S. Hush, Prog. Inorg. Chem. 8, 391 (1967). 10.1002/9780470166093.ch7
15. N. S. Hush, Electrochim. Acta 13, 1005 (1968). 10.1016/0013-4686(68) 80032-5
16. J. R. Reimers and N. S. Hush, J. Phys. Chem. 95, 9773 (1991). 10.1021/j100177a032
17. C. Creutz, M. D. Newton, and N. Sutin, J. Photochem. Photobiol. A 82, 47 (1994). 10.1016/1010-6030(94)02013-2
18. A. A. Voityuk and N. Rösch, J. Chem. Phys. 117, 5607 (2002). 10.1063/1.1502255
19. C.-P. Hsu, Z.-Q. You, and H.-C. Chen, J. Phys. Chem. C 112, 1204 (2008). 10.1021/jp076512i
20. A. Farazdel, M. Dupuis, E. Clementi, and A. Aviram, J. Am. Chem. Soc. 112, 4206 (1990). 10.1021/ja00167a016
21. K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, and L. D. A. Siebbeles, J. Chem. Phys. 119, 9809 (2003). 10.1063/1.1615476
22. X. Zeng, X. Hu, and W. Yang, J. Chem. Theory Comput. 8, 4960 (2012). 10.1021/ct300758v
23. D. M. A. Smith, K. M. Rosso, M. Dupuis, M. Valiev, and T. P. Straatsma, J. Phys. Chem. B 110, 15582 (2006). 10.1021/jp057068r
24. A. Migliore, S. Corni, R. Di Felice, and E. Molinari, J. Chem. Phys. 124, 064501 (2006). 10.1063/1.2166233
25. A. Migliore, P. H.-L. Sit, and M. L. Klein, J. Chem. Theory Comput. 5, 307 (2009). 10.1021/ct800340v
26. Q. Wu and T. Van Voorhis, J. Chem. Phys. 125, 164105 (2006). 10.1063/1.2360263
27. Q. Wu and T. Van Voorhis, J. Chem. Theory Comput. 2, 765 (2006). 10.1021/ct0503163
28. A. de la Lande and D. R. Salahub, J. Mol. Struct.: THEOCHEM 943, 115 (2009).
29. H. Oberhofer and J. Blumberger, J. Chem. Phys. 131, 064101 (2009). 10.1063/1.3190169
30. H. Oberhofer and J. Blumberger, J. Chem. Phys. 133, 244105 (2010). 10.1063/1.3507878
31. M. Pavanello and J. Neugebauer, J. Chem. Phys. 135, 234103 (2011). 10.1063/1.3666005
32. M. Pavanello, T. Van Voorhis, L. Visscher, and J. Neugebauer, J. Chem. Phys. 138, 054101 (2013). 10.1063/1.4789418
33. J. E. Subotnik, S. Yeganeh, R. J. Cave, and M. A. Ratner, J. Chem. Phys. 129, 244101 (2008). 10.1063/1.3042233
34. J. E. Subotnik, R. J. Cave, R. P. Steele, and N. Shenvi, J. Chem. Phys. 130, 234102 (2009). 10.1063/1.3148777
35. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill, J. Chem. Phys. 127, 164110 (2007). 10.1063/1.2795709
36. L. Blancafort and A. A. Voityuk, J. Phys. Chem. A 110, 6426 (2006). 10.1021/jp061184s
37. L. Blancafort and A. A. Voityuk, J. Phys. Chem. A 111, 4714 (2007). 10.1021/jp067886z
38. T. Kubař and M. Elstner, J. Phys. Chem. B 114, 11221 (2010). 10.1021/jp102814p
39. T. Kubař and M. Elstner, J. R. Soc. Interface 10, 20130415 (2013). 10.1098/rsif.2013.0415
40. V. Coropceanu, J. Cornil, D. A. da Silva, Y. Olivier, R. Silbey, and J.-L. Bredas, Chem. Rev. 107, 926 (2007). 10.1021/cr050140x
41. J. J. Kwiatkowski, J. M. Frost, and J. Nelson, Nano Lett. 9, 1085 (2009). 10.1021/nl803504q
42. A. Troisi, D. L. Cheung, and D. Andrienko, Phys. Rev. Lett. 102, 116602 (2009). 10.1103/PhysRevLett.102.116602
43. H. Oberhofer and J. Blumberger, Phys. Chem. Chem. Phys. 14, 13846 (2012). 10.1039/c2cp41348e
44. H. Oberhofer and J. Blumberger, Angew. Chem., Int. Ed. 49, 3631 (2010). 10.1002/anie.200906455
45. F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, J. Phys. Chem. Lett. 4, 1012 (2013). 10.1021/jz400227c
46. M. Breuer, K. M. Rosso, and J. Blumberger, Proc. Natl. Acad. Sci. U.S.A. 111, 611 (2014). 10.1073/pnas.1316156111
47. T. Kubař, P. B. Woiczikowski, G. Cuniberti, and M. Elstner, J. Phys. Chem. B 112, 7937 (2008). 10.1021/jp801486d
48. P. B. Woiczikowski, T. Kubař, R. Gutírrez, G. Cuniberti, and M. Elstner, J. Chem. Phys. 133, 035103 (2010). 10.1063/1.3460132
49. P. B. Woiczikowski, T. B. Steinbrecher, T. Kubař, and M. Elstner, J. Phys. Chem. B 115, 9846 (2011). 10.1021/jp204696t
50. A. Heck, P. B. Woiczikowski, T. Kubař, B. Giese, M. Elstner, and T. B. Steinbrecher, J. Phys. Chem. B 116, 2284 (2012). 10.1021/jp2086297
51. M. Wolter, P. B. Woiczikowski, M. Elstner, and T. Kubař, Phys. Rev. B 85, 075101 (2012). 10.1103/PhysRevB.85.075101
52. G. Lüdemann, P. B. Woiczikowski, T. Kubař, M. Elstner, and T. B. Steinbrecher, J. Phys. Chem. B 117, 10769 (2013). 10.1021/jp406319b
53. M. Wolter, M. Elstner, and T. Kubař, J. Chem. Phys. 139, 125102 (2013). 10.1063/1.4821594
54. K. P. McKenna and J. Blumberger, Phys. Rev. B 86, 245110 (2012). 10.1103/PhysRevB.86.245110
55. J. Blumberger and K. P. McKenna, Phys. Chem. Chem. Phys. 15, 2184 (2013). 10.1039/c2cp42537h
56. See supplementary material at http://dx.doi.org/10.1063/1.4867077 E-JCPSA6-140-013410 for Cartesian coordinates and isosurfaces comparison and discussion of the value of integrated spin density as a diagnostic tool in CDFT calculations.
57. P. A. M. Dirac, Proc. R. Soc. London, Ser. A 123, 714 (1929). 10.1098/rspa.1929.0094
58. J. C. Slater, Phys. Rev. 81, 385 (1951). 10.1103/PhysRev.81.385
59. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
60. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
61. J. P. Perdew, Phys. Rev. B 33, 8822 (1986). 10.1103/PhysRevB.33.8822
62. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 97, 119 (1997). 10.1007/s002140050244
63. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
64. M. Sierka, A. Hogekamp, and R. Ahlrichs, J. Chem. Phys. 118, 9136 (2003). 10.1063/1.1567253
65. TURBOMOLE version 6.5, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, 2013, see http://www.turbomole.com.
66. P. G. Szalay, T. Müller, G. Gidofalvi, H. Lischka, and R. Shepard, Chem. Rev. 112, 108 (2012) and references therein. 10.1021/cr200137a
67. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974). 10.1002/qua.560080106
68. W. Butscher, S. Shih, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. Lett. 52, 457 (1977). 10.1016/0009-2614(77)80485-5
69. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). 10.1063/1.1361246
70. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, Chem. Phys. Lett. 350, 297 (2001). 10.1016/S0009-2614(01)01303-3
71. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). 10.1063/1.1515317
72. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
73. I. Schapiro, K. Sivalingam, and F. Neese, J. Chem. Theory Comput. 9, 3567 (2013). 10.1021/ct400136y
74. P. H. Dederichs, S. Blugel, R. Zeller, and H. Akai, Phys. Rev. Lett. 53, 2512 (1984). 10.1103/PhysRevLett.53.2512
75. Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 024502 (2005). 10.1103/PhysRevA.72.024502
76. CPMD version 3.15.3, the CPMD consortium, MPI für Festkörperforschung, and the IBM Zurich Research Laboratory, 2013, see http://www.cpmd.org.
77. F. L. Hirshfeld, Theor. Chem. Acc. 44, 129 (1977). 10.1007/BF00549096
78. P. O. Löwdin, J. Chem. Phys. 18, 365 (1950). 10.1063/1.1747632
79. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001). 10.1002/jcc.1056
80. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995). 10.1103/PhysRevB.51.12947
81. G. Seifert, D. Porezag, and T. Frauenheim, Int. J. Quantum Chem. 58, 185 (1996). 10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U
82. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). 10.1103/PhysRevB.58.7260
83. M. Gaus, Q. Cui, and M. Elstner, J. Chem. Theory Comput. 7, 931 (2011). 10.1021/ct100684s
84. G. Seifert and J.-O. Joswig, WIREs Comput. Mol. Sci. 2, 456 (2012). 10.1002/wcms.1094
85. M. Gaus, Q. Cui, and M. Elstner, WIREs Comput. Mol. Sci. 4, 49 (2013). 10.1002/wcms.1156
86. M. Rapacioli and F. Spiegelman, Eur. Phys. J. D 52, 55 (2009). 10.1140/epjd/e2008-00280-2
87. M. Rapacioli, F. Spiegelman, A. Scemama, and A. Mirtschink, J. Chem. Theory Comput. 7, 44 (2011). 10.1021/ct100412f
88. M. Rapacioli, A. Simon, L. Dontot, and F. Spiegelman, Phys. Status Solidi B 249, 245 (2012). 10.1002/pssb.201100615
89. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
90. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
91. F. Neese, J. Chem. Phys. 119, 9428 (2003). 10.1063/1.1615956
92. S. Grimme, L. Goerigk, and R. F. Fink, WIREs Comput. Mol. Sci. 2, 886 (2012). 10.1002/wcms.1110
93. F. Weigend, A. Kohn, and C. Hattig, J. Chem. Phys 116, 3175 (2002). 10.1063/1.1445115
94. F. Neese, Comput. Mol. Sci. 2, 73 (2012). 10.1002/wcms.81
95. E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar, J. Chem. Theory Comput. 5, 1197 (2009). 10.1021/ct800575z
96. D. Feller, J. Comput. Chem. 17, 1571 (1996). 10.1002/(SICI)1096- 987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
97. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47, 1045 (2007). 10.1021/ci600510j
98. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970). 10.1063/1.1673095
99. N. Troullier and J. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
100. T. Niehaus, J. Mol. Struct.: THEOCHEM 541, 185 (2001). 10.1016/S0166-1280(00)00762-4
101. C. L. Janssen and I. M. B. Nielsen, Chem. Phys. Lett. 290, 423 (1998). 10.1016/S0009-2614(98)00504-1
102. L. Goerigk and S. Grimme, J. Chem. Phys. 132, 184103 (2010). 10.1063/1.3418614
103. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004). 10.1021/ja039556n
104. A. Bondi, J. Phys. Chem. 68, 441 (1964). 10.1021/j100785a001
105. Y. Y. Yamashita, Sci. Technol. Adv. Mater. 10, 024313 (2009). 10.1088/1468-6996/10/2/024313
106. B. Kaduk, T. Kowalczyk, and T. Van Voorhis, Chem. Rev. 112, 321 (2012). 10.1021/cr200148b
107. M. Renz, K. Theilacker, C. Lambert, and M. Kaupp, J. Am. Chem. Soc. 131, 16292 (2009). 10.1021/ja9070859
108. M. Renz, M. Kess, M. Diedenhofen, A. Klamt, and M. Kaupp, J. Chem. Theory Comput. 8, 4189 (2012). 10.1021/ct300545x
109. R. J. Magyar and S. Tretiak, J. Chem. Theory Comput. 3, 976 (2007). 10.1021/ct600282k
110. J. J. Eriksen, S. P. A. Sauer, K. V. Mikkelsen, O. Christiansen, H. J. Aa. Jensen, and J. Kongsted, Mol. Phys. 111, 1235 (2013). 10.1080/00268976.2013. 793841
111. P. B. Woiczikowski, T. Kubař, R. Gutíerrez, R. A. Caetano, G. Cuniberti, and M. Elstner, J. Chem. Phys. 130, 215104 (2009). 10.1063/1.3146905
112. T. Kubař, R. Gutiérrez, U. Kleinekathöfer, G. Cuniberti, and M. Elstner, Phys. Status Solidi B 250, 2277 (2013). 10.1002/pssb.201349148
113. F. C. Grozema, S. Tonzani, Y. A. Berlin, G. C. Schatz, L. D. A. Siebbeles, and M. A. Ratner, J. Am. Chem. Soc. 130, 5157 (2008). 10.1021/ja078162j
114. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). 10.1103/PhysRevLett.52.997
115. M. Marques and E. K. U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). 10.1146/annurev.physchem.55.091602.094449
116. T. Kubař and M. Elstner, Phys. Chem. Chem. Phys. 15, 5794 (2013). 10.1039/c3cp44619k
117. A. Savin, Theoretical and Computational Chemistry: Recent Developments and Applications of Modern Density Functional Theory (Elsevier Science B.V., Amsterdam, 1996), Vol. 4, p. 327.
118. A. Troisi, A. Nitzan, and M. A. Ratner, J. Chem. Phys. 119, 5782 (2003). 10.1063/1.1601600
119. J. Blumberger and G. Lamoureux, Mol. Phys. 106, 1597 (2008). 10.1080/00268970802220112
120. R. Seidel, M. Faubel, B. Winter, and J. Blumberger, J. Am. Chem. Soc. 131, 16127 (2009). 10.1021/ja9047834
121. J. Moens, R. Seidel, P. Geerlings, M. Faubel, B. Winter, and J. Blumberger, J. Phys. Chem. B 114, 9173 (2010). 10.1021/jp101527v
122. Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik, J. Chem. Phys. 126, 204506 (2007). 10.1063/1.2737047