Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 20, 2012, Pages

  Körzdörfer, Thomas ^a,c   Parrish, Robert M ^a   Marom, Noa ^b   Sears, John S ^a   Sherrill, C David ^a   Brédas, Jean Luc ^a,d  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c UNIVERSITY OF POTSDAM   (Germany)

^d KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869047052     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.205110     Document Type: Article

References (69)

1. L. J. Sham and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.145. 561 145, 561 (1966).
2. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.53.3764 53, 3764 (1996).
3. N. Binggeli and J. R. Chelikowsky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.493 75, 493 (1995).
4. I. G. Hill, A. Kahn, J. Cornil, D. A. dos Santos, and J. L. Brédas, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)01384-6 317, 444 (2000).
5. D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1430255 116, 1760 (2002).
6. V. Coropceanu, M. Malagoli, D. A. da Silva Filho, N. E. Gruhn, T. G. Bill, and J. L. Bredas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 89.275503 89, 275503 (2002).
7. L. Kronik, R. Fromherz, E. Ko, G. Ganteför, and J. R. Chelikowsky, Nature Mater. 1476-1122 10.1038/nmat704 1, 49 (2002).
8. N. Dori, M. Menon, L. Kilian, M. Sokolowski, L. Kronik, and E. Umbach, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.195208 73, 195208 (2006).
9. N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2898540 128, 164107 (2008).
10. N. Marom and L. Kronik, Appl. Phys. Mater. 0947-8396 10.1007/s00339-008- 5007-z 95, 159 (2009).
11. T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.201205 79, 201205 (R) (2009).
12. T. Körzdörfer, S. Kümmel, N. Marom, and L. Kronik, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.129903 82, 129903 (E) (2010).
13. M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Scholl, F. Reinert, M. Arita, and K. Shimada, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.193002 107, 193002 (2011).
14. P. Puschnig, E. M. Reinisch, T. Ules, G. Koller, S. Soubatch, M. Ostler, L. Romaner, F. S. Tautz, C. Ambrosch-Draxl, and M. G. Ramsey, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.84.235427 84, 235427 (2011).
15. L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
16. M. S. Hybertsen and S. G. Louie, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
17. F. Caruso, P. Rinke, X. Ren, M. Scheffler, and A. Rubio, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.86.081102 86, 081102 (2012).
18. N. Marom, J. E. Moussa, X. G. Ren, A. Tkatchenko, and J. R. Chelikowsky, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.84.245115 84, 245115 (2011).
19. X. Blase, C. Attaccalite, and V. Olevano, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.115103 83, 115103 (2011).
20. C. Faber, C. Attaccalite, V. Olevano, E. Runge, and X. Blase, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.115123 83, 115123 (2011).
21. X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/14/5/ 053020 14, 053020 (2012).
22. T. Körzdörfer and N. Marom, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.86.041110 86, 041110 (R) (2012).
23. J. F. Janak, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.18.7165 18, 7165 (1978).
24. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
25. Y. Zhang and W. Yang, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002149900021 103, 346 (2000).
26. T. Körzdörfer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3556979 134, 094111 (2011).
27. T. Körzdörfer and S. Kümmel, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.155206 82, 155206 (2010).
28. N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke, Phys. Rev. B (to be published), http://th.fhi-berlin.mpg.de/site/uploads/Publications/Submitted-PRB- 20120925.pdf.
29. In practice, these issues are often dealt with by applying a constant stretch to the valence spectrum and using a so-called scissor operator to correct the gap. See, e.g., N. Papageorgiou, Y. Ferro, E. Salomon, A. Allouche, J. M. Layet, L. Giovanneli, and G. Le Lay, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.68.235105 68, 235105 (2003);
30. L. Segev, A. Salomon, A. Natan, D. Cahen, L. Kronik, F. Amy, C. K. Chan, and A. Kahn, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.74.165323 74, 165323 (2006);
31. J. Hwang, E.-G. Kim, J. Liu, J.-L. Brédas, A. Duggal, and A. Kahn, J. Phys. Chem. C 1932-7447 10.1021/jp067004w 111, 1378 (2006).
32. V. Atalla, M. Yoon, F. Caruso, P. Rinke, and M. Scheffler, Phys. Rev. Lett. (to be published), http://th.fhi-berlin.mpg.de/site/uploads/Publications/ PRL-submitted-20120508.pdf.
33. M. Jain, J. R. Chelikowsky, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.216806 107, 216806 (2011).
34. T. Stein, L. Kronik, and R. Baer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3269029 131, 244119 (2009).
35. R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.012809.103321 61, 85 (2010).
36. T. Körzdörfer, C. Sutton, J. S. Sears, and J. L. Brédas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3663856 135, 204107 (2011).
37. S. Refaely-Abramson, R. Baer, and L. Kronik, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.84.075144 84, 075144 (2011).
38. A. Karolewski, T. Stein, R. Baer, and S. Kummel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3581788 134, 151101 (2011).
39. N. Kuritz, T. Stein, R. Baer, and L. Kronik, J. Chem. Theory Comput. 1549-9618 10.1021/ct2002804 7, 2408 (2011).
40. J. S. Sears, T. Körzdörfer, C.-R. Zhang, and J.-L. Brédas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3656734 135, 151103 (2011).
41. T. Stein, H. Eisenberg, L. Kronik, and R. Baer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.266802 105, 266802 (2010).
42. A. Savin and H.-J. Flad, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560417 56, 327 (1995).
43. J. D. Chai and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2834918 128, 084106 (2008).
44. J. D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b810189b 10, 6615 (2008).
45. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2822021 127, 221103 (2007).
46. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Theory Comput. 1549-9618 10.1021/ct800149y 4, 1254 (2008).
47. T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp806573k 112, 12530 (2008).
48. A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2978377 129, 124103 (2008).
49. R. Haunschild and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3451078 132, 224106 (2010).
50. M. Srebro and J. Autschbach, J. Phys. Chem. Lett. 1948-7185 10.1021/jz201685r 3, 576 (2012).
51. S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. B. Neaton, R. Baer, and L. Kronik, arXiv: 1203.2357v3 [Phys. Rev. Lett. (to be published)].
52. P. Mori-Sanchez, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2403848 125, 201102 (2006).
53. A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2387954 125, 194112 (2006).
54. T. Körzdörfer, R. M. Parrish, J. S. Sears, C. D. Sherrill, and J. L. Brédas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4752431 137, 124305 (2012).
55. P. Mori-Sanchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008).
56. Y. Shao, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b517914a 8, 3172 (2006).
57. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
58. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
59. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
60. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
61. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2409292 125, 234109 (2006).
62. J. M. Turney, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 1759-0876 10.1002/wcms.93 2, 556 (2012).
63. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.06.022 180, 2175 (2009).
64. V. Havu, V. Blum, P. Havu, and M. Scheffler, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2009.08.008 228, 8367 (2009).
65. J. Sauther, J. Wusten, S. Lach, and C. Ziegler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3180818 131, 034711 (2009).
66. R. Gleiter, V. Hornung, and E. Heilbron, Helv. Chim. Acta HCACAV 0018-019X 10.1002/hlca.19720550130 55, 255 (1972).
67. N. Kishimoto and K. Ohno, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp000973l 104, 6940 (2000).
68. S.-Y. Liu, K. Alnama, J. Matsumoto, K. Nishizawa, H. Kohguchi, Y.-P. Lee, and T. Suzuki, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp1098574 115, 2953 (2011).
69. N. Kishimoto and K. Ohno, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp000973l 104, 6940 (2000).