4 Nanoscale First-Principles Electronic Structure Simulations of Materials. . .
127
73. H. Baessler, H. Killesreiter, Hot carrier injection into molecular crystals and its relevance to
the field dependence of photocurrents. Phys. Status Solidi B 53(1), 183 (1972)
74. H. Baessler, H. Killesreiter, Bandgap-determination from autoionization data in molecular
crystals. Mol. Cryst. Liq. Cryst. 24(1–2), 21 (1973)
75. A.I. Belkind, V.V. Grechov, Energy levels of polyacene crystals. Phys. Status Solidi A 26(1),
377 (1974)
76. L. Sebastian, G. Weiser, H. Bässler, Charge transfer transitions in solid tetracene and
pentacene studied by electroabsorption. Chem. Phys. 61, 125 (1981)
77. E.A. Silinsh, V.A. Kolesnikov, I.J. Muzikante, D.R. Balode, On charge carrier photogeneration mechanisms in organic molecular crystals. Phys. Status Solidi B 113(1), 379 (1982)
78. L. Sebastian, G. Weiser, G. Peter, H. Bässler, Charge-transfer transitions in crystalline
anthracene and their role in photoconductivity. Chem. Phys. 75, 103 (1983)
79. Y. Isono, E. Morikawa, M. Kotani, Two-color pulsed photoconductivity study of naphthalene
single crystal: photoionization of singlet exciton. Chem. Phys. Lett. 125, 344 (1986)
80. H. Yoshida, K. Yamada, J. Tsutsumi, N. Sato, Complete description of ionization energy
and electron affinity in organic solids: determining contributions from electronic polarization,
energy band dispersion, and molecular orientation. Phys. Rev. B 92, 075145 (2015). https://
doi.org/10.1103/PhysRevB.92.075145
81. M.L.M. Rocco, M. Haeming, D.R. Batchelor, R. Fink, A. Schöll, E. Umbach, Electronic
relaxation effects in condensed polyacenes: a high-resolution photoemission study. J. Chem.
Phys. 129(7), 074702 (2008). https://doi.org/10.1063/1.2966356
82. M.M. Rieger, L. Steinbeck, I.D. White, H.N. Rojas, R.W. Godby, The GW space-time method
for the self-energy of large systems. Comput. Phys. Commun. 117, 211 (1999)
83. L. Steinbeck, A. Rubio, L. Reining, M. Torrent, I.D. White, R.W. Godby, Enhancements to
the GW space-time method. Comput. Phys. Commun. 125, 105 (2000)
84. C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler, Dielectric
anisotropy in the GW space-time method. Comput. Phys. Commun. 176, 1 (2007)
85. N. Troullier, J.L. Martins, Efficient pseudopotentials for place-wave calculations. Phys. Rev.
B 43, 1993 (1991)
86. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys.
Rev. Lett. 77(18), 3865 (1996)
87. Y. Morikawa, H. Ishii, K. Seki, Theoretical study of n-alkane adsorption on metal surfaces.
Phys. Rev. B 69, 041403(R) (2004)
88. C. Faber, P. Boulanger, C. Attaccalite, I. Duchemin, X. Blase, Excited states properties of
organic molecules: from density functional theory to the GW and bethe–salpeter green’s
function formalisms. Phil. Trans. R. Soc. A 372(2011) (2014)
89. S. Körbel, P. Boulanger, I. Duchemin, X. Blase, M.A.L. Marques, S. Botti, Benchmark manybody GW and bethe-salpeter calculations for small transition metal molecules. J. Chem.
Theory Comput. 10(9), 3934 (2014)
90. C. Rostgaard, K.W. Jacobsen, K.S. Thygesen, Fully self-consistent GW calculations for
molecules. Phys. Rev. B 81, 085103 (2010)
91. X. Blase, C. Attaccalite, V. Olevano, First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications.
Phys. Rev. B 83, 115103 (2011)
92. S. Sharifzadeh, A. Biller, L. Kronik, J.B. Neaton, Quasiparticle and optical spectroscopy
of the organic semiconductors pentacene and ptcda from first principles. Phys. Rev. B 85,
125307 (2012)
93. F. Caruso, P. Rinke, X. Ren, M. Scheffler, A. Rubio, Unified description of ground and excited
states of finite systems: the self-consistent GW approach. Phys. Rev. B 86, 081102 (2012)
94. F. Bruneval, M.A.L. Marques, Benchmarking the starting points of the GW approximation
for molecules. J. Chem. Theory Comput. 9(1), 324 (2013)
95. M. Govoni, G. Galli, Large scale GW calculations. J. Chem. Theory Comput. 11(6), 2680
(2015)
127
73. H. Baessler, H. Killesreiter, Hot carrier injection into molecular crystals and its relevance to
the field dependence of photocurrents. Phys. Status Solidi B 53(1), 183 (1972)
74. H. Baessler, H. Killesreiter, Bandgap-determination from autoionization data in molecular
crystals. Mol. Cryst. Liq. Cryst. 24(1–2), 21 (1973)
75. A.I. Belkind, V.V. Grechov, Energy levels of polyacene crystals. Phys. Status Solidi A 26(1),
377 (1974)
76. L. Sebastian, G. Weiser, H. Bässler, Charge transfer transitions in solid tetracene and
pentacene studied by electroabsorption. Chem. Phys. 61, 125 (1981)
77. E.A. Silinsh, V.A. Kolesnikov, I.J. Muzikante, D.R. Balode, On charge carrier photogeneration mechanisms in organic molecular crystals. Phys. Status Solidi B 113(1), 379 (1982)
78. L. Sebastian, G. Weiser, G. Peter, H. Bässler, Charge-transfer transitions in crystalline
anthracene and their role in photoconductivity. Chem. Phys. 75, 103 (1983)
79. Y. Isono, E. Morikawa, M. Kotani, Two-color pulsed photoconductivity study of naphthalene
single crystal: photoionization of singlet exciton. Chem. Phys. Lett. 125, 344 (1986)
80. H. Yoshida, K. Yamada, J. Tsutsumi, N. Sato, Complete description of ionization energy
and electron affinity in organic solids: determining contributions from electronic polarization,
energy band dispersion, and molecular orientation. Phys. Rev. B 92, 075145 (2015). https://
doi.org/10.1103/PhysRevB.92.075145
81. M.L.M. Rocco, M. Haeming, D.R. Batchelor, R. Fink, A. Schöll, E. Umbach, Electronic
relaxation effects in condensed polyacenes: a high-resolution photoemission study. J. Chem.
Phys. 129(7), 074702 (2008). https://doi.org/10.1063/1.2966356
82. M.M. Rieger, L. Steinbeck, I.D. White, H.N. Rojas, R.W. Godby, The GW space-time method
for the self-energy of large systems. Comput. Phys. Commun. 117, 211 (1999)
83. L. Steinbeck, A. Rubio, L. Reining, M. Torrent, I.D. White, R.W. Godby, Enhancements to
the GW space-time method. Comput. Phys. Commun. 125, 105 (2000)
84. C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler, Dielectric
anisotropy in the GW space-time method. Comput. Phys. Commun. 176, 1 (2007)
85. N. Troullier, J.L. Martins, Efficient pseudopotentials for place-wave calculations. Phys. Rev.
B 43, 1993 (1991)
86. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys.
Rev. Lett. 77(18), 3865 (1996)
87. Y. Morikawa, H. Ishii, K. Seki, Theoretical study of n-alkane adsorption on metal surfaces.
Phys. Rev. B 69, 041403(R) (2004)
88. C. Faber, P. Boulanger, C. Attaccalite, I. Duchemin, X. Blase, Excited states properties of
organic molecules: from density functional theory to the GW and bethe–salpeter green’s
function formalisms. Phil. Trans. R. Soc. A 372(2011) (2014)
89. S. Körbel, P. Boulanger, I. Duchemin, X. Blase, M.A.L. Marques, S. Botti, Benchmark manybody GW and bethe-salpeter calculations for small transition metal molecules. J. Chem.
Theory Comput. 10(9), 3934 (2014)
90. C. Rostgaard, K.W. Jacobsen, K.S. Thygesen, Fully self-consistent GW calculations for
molecules. Phys. Rev. B 81, 085103 (2010)
91. X. Blase, C. Attaccalite, V. Olevano, First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications.
Phys. Rev. B 83, 115103 (2011)
92. S. Sharifzadeh, A. Biller, L. Kronik, J.B. Neaton, Quasiparticle and optical spectroscopy
of the organic semiconductors pentacene and ptcda from first principles. Phys. Rev. B 85,
125307 (2012)
93. F. Caruso, P. Rinke, X. Ren, M. Scheffler, A. Rubio, Unified description of ground and excited
states of finite systems: the self-consistent GW approach. Phys. Rev. B 86, 081102 (2012)
94. F. Bruneval, M.A.L. Marques, Benchmarking the starting points of the GW approximation
for molecules. J. Chem. Theory Comput. 9(1), 324 (2013)
95. M. Govoni, G. Galli, Large scale GW calculations. J. Chem. Theory Comput. 11(6), 2680
(2015)