Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory: The Fiesta code, an efficient Gaussian-basis implementation of the GW and Bethe-Salpeter formalisms

Journal of Materials Science

Volumn 47, Issue 21, 2012, Pages 7472-7481

  Faber, Carina ^a   Duchemin, Ivan ^b   Deutsch, Thierry ^b   Attaccalite, Claudio ^a   Olevano, Valerio ^a   Blase, Xavier ^a  

^a CNRS   (France)

^b UNIV GRENOBLE ALPES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY BASIS; CHARGE-TRANSFER EXCITATIONS; ELECTRON PHONON COUPLINGS; EXCITONIC PROPERTIES; MANY BODY PERTURBATION THEORY; ORGANIC PHOTOVOLTAIC CELLS; ORGANIC SYSTEMS; SOLAR ENERGY APPLICATIONS;

CALCULATIONS; CHARGE TRANSFER; ELECTRON CORRELATIONS; ELECTRONIC PROPERTIES; MOLECULES; PHOTOVOLTAIC CELLS; SOLAR ENERGY;

ELECTRON-PHONON INTERACTIONS;

EID: 84865218631     PISSN: 00222461     EISSN: 15734803     Source Type: Journal    
DOI: 10.1007/s10853-012-6401-7     Document Type: Article

References (99)

1. Brabec C, Dyakonov V, Parisi J, Sariciftci NS (2003) In: Organic photovoltaics: concepts and realization. Springer series in material science. Springer, New York
2. B Kippelen, J-L Brédas (2009) Energy Environ Sci 2:251
3. Brédas JL, Norton JE, Cornil J et al (2009) Acc Chem Res 42:1691
4. Quantitative information on solar energy can be found at the International Energy Agency Photovoltaic Power Systems Program. http://www.iea-pvps.org
5. Park S, Boy A, Beaupré S, Cho S et al (2009) Nat Photonics 3:297
6. Chen H-Y et al (2009) Nat Photonics 3:649
7. Brabec CJ et al (2001) Adv Funct Mater 11:374
8. Scharber MC et al (2006) Adv Mater 18:789
9. Kooistra FB et al (2007) Org Lett 9:551
10. Tkatchenko A, Romaner L, Hofmann OT et al (2010) MRS Bull 35(6):435
11. Aulbur WG, Jonsson L, Wilkins JW (2000) Solid State Phys 54:1
12. Shukla MK, Leszczynski J (2006) Chem Phys Lett 428:317
13. Zhang Z et al (2008) J Phys Chem C 112:19158
14. From the NIST chemistry webbook. http://webbook.nist.gov/chemistry/
15. Refaely-Abramson S, Baer R, Kronik L (2011) Phys Rev B 84:075144
16. Dabo I, Ferretti A, Pilvert N et al (2010) Phys Rev B 82:115121
17. Hedin L (1965) Phys Rev 139:A796
18. Strinati G, Mattausch HJ, Hanke W (1980) Phys Rev Lett 45:290
19. Strinati G, Mattausch HJ, Hanke W (1982) Phys Rev B 25:2867
20. Hybertsen MS, Louie SG (1986) Phys Rev B 34:5390
21. Godby RW, Schlüter M, Sham LJ (1988) Phys Rev B 37:10159
22. Sham LJ, Rice TM (1966) Phys Rev 144:708
23. Hanke W, Sham LJ (1979) Phys Rev Lett 43:387
24. Strinati G (1982) Phys Rev Lett 49:1519
25. Rohlfing M, Louie SG (1998) Phys Rev Lett 80:3320
26. Benedict LX, Shirley E, Bohn RB (1998) Phys Rev Lett 80:4514
27. Albrecht S, Reining L, Del Sole R, Onida G (1998) Phys Rev Lett 80:4510
28. Tiago ML, Northrup JE, Louie SG (2003) Phys Rev B 67:115212
29. Hummer K, Puschnig P, Ambrosch-Draxl C (2004) Phys Rev Lett 92:147402
30. Puschnig P, Ambrosch-Draxl C (2009) Com Ren Phys 10:504
31. Dori N, Menon M, Kilia L et al (2006) Phys Rev B 73:195208
32. Ethridge EC, Fry JL, Zaider M (1996) Phys Rev B 53:3662
33. van der Horst J-W, Bobbert PA, Michels MAJ, Brocks G, Kelly PJ (1999) Phys Rev Lett 83:4413
34. Rohlfing M, Louie SG (1999) Phys Rev Lett 82:1959
35. Tiago ML, Rohlfing M, Louie SG (2004) Phys Rev B 70:193204
36. Rignanese GM, Blase X, Louie SG (2001) Phys Rev Lett 86:2110
37. Neaton JB, Hybertsen Mark S, Louie Steven G (2006) Phys Rev Lett 97:216405
38. Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG (2007) Phys Rev Lett 98:066807
39. Garcia-Lastra JM, Thygesen KS (2011) Phys Rev Lett 106:187402
40. Garcia-Lastra JM, Thygesen KS (2011) Phys Rev Lett 107:179901
41. Tamblyn I, Darancet P, Quek SY, Bonev SA, Neaton JB (2011) Phys Rev B 84:201402(R)
42. Strange M, Rostgaard C, Hakkinen H, Thygesen KS (2011) Phys Rev B 83:115108
43. Rangel T, Ferretti A, Trevisanutto PE, Olevano V, Rignanese G-M (2011) Phys Rev B 84:045426
44. Tiago ML, Chelikowsky JR (2005) Solid State Commun 136:333
45. Palummo M, Hogan C, Sottile F et al (2009) J Chem Phys 131:084102
46. Ma Y, Rohlfing M, Molteni C (2009) Phys Rev B 80:241405
47. Stenuit G, Castellarin-Cudia C, Plekan O et al (2010) Phys Chem Chem Phys 12:10812
48. Umari P, Stenuit G, Baroni S (2010) Phys Rev B 81:115104
49. Blase X, Attaccalite C, Olevano V (2011) Phys Rev B 83:115103
50. Blase X, Attaccalite C (2011) Appl Phys Lett 99:171909
51. Foerster D, Koval P, Sánchez-Portal D (2011) J Chem Phys 135:074105
52. Noa M, Xinguo R, Moussa JE et al (2011) Phys Rev B 84:195143
53. Faber C, Attaccalite C, Olevano V, Runge E, Blase X (2011) Phys Rev B 83:115103
54. Faber C, Jonathan Laflamme J, Côté M, Runge E, Blase X (2011) Phys Rev B 84:155104
55. Artacho E, Anglada E, Dieguez O, Gale JD, Garca A, Junquera J, Martin RM, Ordejón P, Pruneda JM, Sánchez-Portal D, Soler JM (2008) J Phys Condens Matter 20:064208
56. Blase X, Ordejón P (2004) Phys Rev B 69:085111
57. Runge E, Gross EKU (1984) Phys Rev Lett 52:997
58. Marques MAL, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU (2006) In: Time-dependent density functional theory. Springer, Berlin Heidelberg
59. Casida ME (2009) J Mol Struct (Theochem) 914:3
60. Rohlfing M, Krüger P, Pollmann J (1995) Phys Rev B 52:1905
61. Pavlyukh Y, Hubner W (2004) Phys Lett A 327:241
62. Chang E, Bussi G, Ruini A, Molinari E (2004) Phys Rev Lett 92:196401
63. Cherkes I, Klaiman S, Miseyev N (2009) Int J Quantum Chem 109:2996
64. Aryasetiawan F, Gunnarsson O (1994) Phys Rev B 49:16214
65. Tiago ML, Chelikowsky JR (2006) Phys Rev B 73:205334
66. Anglada E, Soler JM, Junquera J, Artacho E (2002) Phys Rev B 66:205101
67. Farid B (1999). In: March NH (eds) Electron correlation in the solid state. World Scientific, Singapore, p 217 (references therein)
68. Hahn PH, Schmidt WG, Bechstedt F (2005) Phys Rev B 72:245425
69. Rostgaard C, Jacobsen KW, Thygesen KS (2010) Phys Rev B 81:085103
70. Kaasbjerg K, Thygesen KS (2010) Phys Rev B 81:085102
71. Ke SH (2011) Phys Rev B 84:205415
72. Bravaya KB, Kostko O, Dolgikh S, Landau A et al (2010) J Phys Chem A 114:12305 (references therein)
73. Coropceanu V, Cornil J, da Silva Filho DA, Olivier Y, Silbey R, Brédas J-L (2007) Chem Rev 107:926
74. Hatch RC, Huber DL, Hartmut H (2010) Phys Rev Lett 104:047601
75. Sancho-García JC (2007) Chem Phys 331:321
76. Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P (2001) Rev Mod Phys 73:515
77. Coropceanu V, Malagoli M, da Silva Filho DA, Gruhn NE, Bill TG, Brédas JL (2002) Phys Rev Lett 89:275503
78. Kato T et al (2002) J Chem Phys 116:3420
79. Mahan GD (1990) In: Many-particle physics, 2nd edn. Plenum Press, New York
80. Schlüter M, Lannoo M, Needels M, Baraff GA, Tománek D (1992) Phys Rev Lett 68:526
81. Antropov VP, Gunnarsson O, Liechtenstein AI (1993) Phys Rev B 48:7651
82. Hebard AF, Rosseinsky MJ, Haddon RC, Murphy DW et al (1991) Nature (London) 350:600
83. Ganin AY, Takabayashi Y, Khimyak YZ, Margadonna S, Tamai A, Rosseinsky MJ, Prassides K (2008) Nat Mater 7:367
84. Gunnarsson O (1997) Rev Mod Phys 69:575
85. Hands ID, Dunn JL, Janette L, Bates CA, Colin A, Hope MJ, Michael J, Meech SR, Andrews DL (2008) Phys Rev B 77:115445
86. Wang X-B, Woo H-K, Wang L-S (2005) J Chem Phys 123:051106
87. Saito M (2002) Phys Rev B 65:220508(R)
88. Laflamme Janssen J, Côté M, Louie SG, Cohen ML (2010) Phys Rev B 81:073106
89. Iwahara N, Sato T, Tanaka K, Chibotaru LF (2010) Phys Rev B 82:245409
90. Gunnarsson O, Handschuh H, Bechthold PS, Kessler B, Gantefor G, Eberhardt W (1995) Phys Rev Lett 74:1875
91. Becke AD (1993) J Chem Phys 98:5648
92. Lazzeri M, Attaccalite C, Wirtz L, Mauri F (2008) Phys Rev B 78:081406
93. Dreuw A, Head-Gordon M (2004) J Am Chem Soc 126:4007
94. Lange AW, Herbert JM (2009) J Am Chem Soc 131:3913 (see in particular the Supplementary materials)
95. Stein T, Kronik L, Baer R (2009) J Am Chem Soc 131:2818
96. Hanazaki IJ (1972) Phys Chem 76:1982
97. Massnovi JM, Seddon EA, Kochi JJ (1984) J Can J Chem 62:2552
98. Marini A, Hogan C, Grüning M, Varsano D (2009) Comput Phys Commun 180:1392
99. McMahon DP, Cheung DL, Troisi A (2011) J Phys Chem Lett 2:2737