7 First-Principles Investigations of Electronically …
191
77. Nakano, T., Kaminuma, T., Sato, T., Akiyama, Y., Uebayasi, M., Kitaura, K.: Fragment molecular orbital method: use of approximate electrostatic potential. Chem. Phys. Lett. 351, 475–480
(2002)
78. Nakayama, Y., Mizuno, Y., Hikasa, M., Yamamoto, M., Matsunami, M., Ideta, S., Tanaka,
K., Ishii, H., Ueno, N.: Single-crystal pentacene valence-band dispersion and its temperature
dependence. J. Phys. Chem. Lett. 8(6), 1259–1264 (2017)
79. Neaton, J.B., Hybertsen, M.S., Louie, S.G.: Renormalization of molecular electronic levels
at metal-molecule interfaces. Phys. Rev. Lett. 97, 216405 (2006)
80. Nishi, T., Kanno, M., Kuribayashi, M., Nishida, Y., Hattori, S., Kobayashi, H., von Wrochem,
F., Rodin, V., Nelles, G., Tomiya, S.: Impact of molecular orientation on energy level alignment
at c60/pentacene interfaces. Appl. Phys. Lett. 113(16), 163302 (2018)
81. Noguchi, Y., Sugino, O.: Molecular size insensitivity of optical gap of [n]cycloparaphenylenes
(n = 3-16). J. Chem. Phys. 146(14), 144304 (2017)
82. Noguchi, Y., Hirose, D., Sugino, O.: Optical properties of six isomers of three dimensionally
delocalizedπ-conjugated carbon nanocage. Eur. Phys. J. B 91(6), 125 (2018)
83. Ohkita, H., Ito, S. Exciton and charge dynamics in polymer solar cells studied by transient
absorption spectroscopy. In: Organic Solar Cells, Springer (2013), pp 103–137
84. Onida, G., Reining, L., Rubio, A.: Electronic excitations: Densityfunctionalversus many-body
green’s-function approaches. Rev. Mod. Phys. 74(2), 601 (2002)
85. Park, S.H., Roy, A., Beaupré, S., Cho, S., Coates, N., Moon, J.S., Moses, D., Leclerc, M., Lee,
K., Heeger, A.J.: Bulk heterojunction solar cells with internal quantum efficiency approaching
100%. Nat. Photonics 3(5), 297–302 (2009)
86. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple.
Phys. Rev. Lett. 77(18), 3865 (1996)
87. Plasser, F.: Entanglement entropy of electronic excitations. J. Chem. Phys. 144(19), 194107
(2016)
88. Poelking, C., Tietze, M., Elschner, C., Olthof, S., Hertel, D., Baumeier, B., WürthnerF, Meerholz K., Leo, K., Andrienko, D.: Impact of mesoscale order on open-circuit voltage in organic
solar cells. Nat. Mater. 14(4), 434 (2015)
89. Pope, M., Swenberg, C.E.: Electronic processes in organic crystals and polymers. Oxford
University Press on Demand (1999)
90. Refaely-Abramson, S., Jain, M., Sharifzadeh, S., Neaton, J.B., Kronik, L.: Solid-state optical
absorption from optimally tuned time-dependent rangeseparatedhybrid density functional
theory. Phys. Rev. B 92, 081204 (2015)
91. Reimers, J.R.: A practical method for the use of curvilinear coordinates in calculations of
normal-mode-projected displacements and duschinsky rotation matrices for large molecules.
J. Chem. Phys. 115(20), 9103–9109 (2001)
92. Ren, X., Rinke, P., Blum, V., Wieferink, J., Tkatchenko, A., Sanfilippo, A., Reuter, K., Scheffler, M.: Resolution-of-identity approach to hartree–fock, hybrid density functionals, rpa,
mp2 and gw with numeric atom-centered orbital basis functions. New J. Phys. 14(5), 053020
(2012)
93. Rohlfing, M., Louie, S.G.: Electron-hole excitations and optical spectra from first principles.
Phys. Rev. B 62, 4927–4944 (2000)
94. RühleV, Lukyanov A., May, F., Schrader, M., Vehoff, T., Kirkpatrick, J., BaumeierB,
Andrienko D.: Microscopic simulations of charge transport in disordered organic semiconductors. J. Chem. Theory Comput. 7(10), 3335–3345 (2011)
95. Salzmann, I., Duhm, S., Opitz, R., Johnson, R.L., Rabe, J.P., Koch, N.: Structural and electronic properties of pentacene-fullerene heterojunctions. J. Appl. Phys. 104(11), 114518
(2008)
96. Sawaya, N.P.D., Huh, J., Fujita, T., Saikin, S.K., Aspuru-Guzik, A.: Fast delocalization leads
to robust long-range excitonic transfer in a large quantum chlorosome model. Nano Lett.
15(3), 1722–1729 (2015)
97. Schiefer, S., Huth, M., Dobrinevski, A., Nickel, B.: Determination of the crystal structure
of substrate-induced pentacene polymorphs in fiber structured thin films. J. Am. Chem. Soc.
129(34), 10316–10317 (2007)
191
77. Nakano, T., Kaminuma, T., Sato, T., Akiyama, Y., Uebayasi, M., Kitaura, K.: Fragment molecular orbital method: use of approximate electrostatic potential. Chem. Phys. Lett. 351, 475–480
(2002)
78. Nakayama, Y., Mizuno, Y., Hikasa, M., Yamamoto, M., Matsunami, M., Ideta, S., Tanaka,
K., Ishii, H., Ueno, N.: Single-crystal pentacene valence-band dispersion and its temperature
dependence. J. Phys. Chem. Lett. 8(6), 1259–1264 (2017)
79. Neaton, J.B., Hybertsen, M.S., Louie, S.G.: Renormalization of molecular electronic levels
at metal-molecule interfaces. Phys. Rev. Lett. 97, 216405 (2006)
80. Nishi, T., Kanno, M., Kuribayashi, M., Nishida, Y., Hattori, S., Kobayashi, H., von Wrochem,
F., Rodin, V., Nelles, G., Tomiya, S.: Impact of molecular orientation on energy level alignment
at c60/pentacene interfaces. Appl. Phys. Lett. 113(16), 163302 (2018)
81. Noguchi, Y., Sugino, O.: Molecular size insensitivity of optical gap of [n]cycloparaphenylenes
(n = 3-16). J. Chem. Phys. 146(14), 144304 (2017)
82. Noguchi, Y., Hirose, D., Sugino, O.: Optical properties of six isomers of three dimensionally
delocalizedπ-conjugated carbon nanocage. Eur. Phys. J. B 91(6), 125 (2018)
83. Ohkita, H., Ito, S. Exciton and charge dynamics in polymer solar cells studied by transient
absorption spectroscopy. In: Organic Solar Cells, Springer (2013), pp 103–137
84. Onida, G., Reining, L., Rubio, A.: Electronic excitations: Densityfunctionalversus many-body
green’s-function approaches. Rev. Mod. Phys. 74(2), 601 (2002)
85. Park, S.H., Roy, A., Beaupré, S., Cho, S., Coates, N., Moon, J.S., Moses, D., Leclerc, M., Lee,
K., Heeger, A.J.: Bulk heterojunction solar cells with internal quantum efficiency approaching
100%. Nat. Photonics 3(5), 297–302 (2009)
86. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple.
Phys. Rev. Lett. 77(18), 3865 (1996)
87. Plasser, F.: Entanglement entropy of electronic excitations. J. Chem. Phys. 144(19), 194107
(2016)
88. Poelking, C., Tietze, M., Elschner, C., Olthof, S., Hertel, D., Baumeier, B., WürthnerF, Meerholz K., Leo, K., Andrienko, D.: Impact of mesoscale order on open-circuit voltage in organic
solar cells. Nat. Mater. 14(4), 434 (2015)
89. Pope, M., Swenberg, C.E.: Electronic processes in organic crystals and polymers. Oxford
University Press on Demand (1999)
90. Refaely-Abramson, S., Jain, M., Sharifzadeh, S., Neaton, J.B., Kronik, L.: Solid-state optical
absorption from optimally tuned time-dependent rangeseparatedhybrid density functional
theory. Phys. Rev. B 92, 081204 (2015)
91. Reimers, J.R.: A practical method for the use of curvilinear coordinates in calculations of
normal-mode-projected displacements and duschinsky rotation matrices for large molecules.
J. Chem. Phys. 115(20), 9103–9109 (2001)
92. Ren, X., Rinke, P., Blum, V., Wieferink, J., Tkatchenko, A., Sanfilippo, A., Reuter, K., Scheffler, M.: Resolution-of-identity approach to hartree–fock, hybrid density functionals, rpa,
mp2 and gw with numeric atom-centered orbital basis functions. New J. Phys. 14(5), 053020
(2012)
93. Rohlfing, M., Louie, S.G.: Electron-hole excitations and optical spectra from first principles.
Phys. Rev. B 62, 4927–4944 (2000)
94. RühleV, Lukyanov A., May, F., Schrader, M., Vehoff, T., Kirkpatrick, J., BaumeierB,
Andrienko D.: Microscopic simulations of charge transport in disordered organic semiconductors. J. Chem. Theory Comput. 7(10), 3335–3345 (2011)
95. Salzmann, I., Duhm, S., Opitz, R., Johnson, R.L., Rabe, J.P., Koch, N.: Structural and electronic properties of pentacene-fullerene heterojunctions. J. Appl. Phys. 104(11), 114518
(2008)
96. Sawaya, N.P.D., Huh, J., Fujita, T., Saikin, S.K., Aspuru-Guzik, A.: Fast delocalization leads
to robust long-range excitonic transfer in a large quantum chlorosome model. Nano Lett.
15(3), 1722–1729 (2015)
97. Schiefer, S., Huth, M., Dobrinevski, A., Nickel, B.: Determination of the crystal structure
of substrate-induced pentacene polymorphs in fiber structured thin films. J. Am. Chem. Soc.
129(34), 10316–10317 (2007)