190
T. Fujita
55. Hestand, N.J., Yamagata, H., Xu, B., Sun, D., Zhong, Y., Harutyunyan, A.R., ChenG, Dai H.L.,
Rao, Y., Spano, F.C.: Polarized absorption in crystallinepentacene: Theory versus experiment.
J. Phys. Chem. C 119(38), 22137–22147 (2015)
56. Hirata, S., Head-Gordon, M.: Time-dependent density functional theory within the tammdancoff approximation. Chem. Phys. Lett. 314(3E), 291–299 (1999)
57. Hoshi, T., Imachi, H., Kuwata, A., Kakuda, K., Fujita, T., Matsui, H.: Numerical aspect of
large-scale electronic state calculation for flexible device material. Japn. J. Indust. Appl. Math.
36(2), 685–698 (2019)
58. Hsu, C.P.: The electronic couplings in electron transfer and excitation energy transfer. Acc.
Chem. Res. 42(4), 509–518 (2009)
59. Huh, J., Saikin, S.K., Brookes, J.C., Valleau, S., Fujita, T., Aspuru-Guzik, A.: Atomistic study
of energy funneling in the light-harvesting complex of green sulfur bacteria. J. Am. Chem.
Soc. 136(5), 2048–2057 (2014)
60. Iikura, H., Tsuneda, T., Yanai, T., Hirao, K.: A long-range correction scheme for generalizedgradient-approximation exchange functionals. J. Chem. Phys. 115(8), 3540–3544 (2001)
61. Kitaura, K., Ikeo, E., Asada, T., Nakano, T., Uebayasi, M.: Fragment molecular orbital method:
an approximate computational method for large molecules. Chem. Phys. Lett. 313(3–4),
701–706 (1999)
62. Kitoh-Nishioka, H., Ando, K.: Fmo3-lcmo study of electron transfer coupling matrix element
and pathway: Application to hole transfer between two tryptophans through cis- and transpolyproline-linker systems. J. Chem. Phys. 145(11), 114103 (2016)
63. Koch, N., Vollmer, A., Salzmann, I., Nickel, B., Weiss, H., Rabe, J.P.: Evidence for
temperature-dependent electron band dispersion in pentacene. Phys. Rev. Lett. 96, 156803
(2006)
64. Körzdörfer, T., Brèdas, J.L.: Organic electronic materials: recent advances in the dft description of the ground and excited states using tuned rangeseparatedhybrid functionals. Acc.
Chem. Res. 47(11), 3284–3291 (2014)
65. Kresse, G., Furthmüller, J.: Efficient iterative schemes for ab initio totalenergycalculations
using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996)
66. Kurashige, Y., Yanai, T.: Theoretical study of the π → π ∗ excited states of oligoacenes: A
full π-valence dmrg-caspt2 study. Bull. Chem. Soc. Jpn. 87(10), 1071–1073 (2014)
67. Lee, C., Yang, W., Parr, R.G.: Development of the colle-salvetticorrelationenergyformula into
a functional of the electron density. Phys. Rev. B 37(2), 785 (1988)
68. Li, J., D’Avino, G., Duchemin, I., Beljonne, D., Blase, X.: Accurate description of charged
excitations in molecular solids from embedded many-body perturbation theory. Phys. Rev. B
97(3), 035108 (2018)
69. Lin, Y.L., Fusella, M.A., Rand, B.P.: The impact of local morphology onorganic
donor/acceptor charge transfer states. Adv. Energy Mater. (2018)
70. Lin, Y.L., Zhang, F., Kerner, R.A., Yang, T.C.J., Kahn, A., Rand, B.P.: Variable charge transfer
state energies at nanostructured pentacene/c60 interfaces. Appl. Phys. Lett. 112(21), 213302
(2018)
71. Liu, X., Rand, B.P., Forrest, S.R.: Engineering charge-transfer states for efficient, low-energyloss organic photovoltaics. Trends Chem. (2019)
72. Ma, H., Troisi, A.: Direct optical generation of long-range charge-transfer states in organic
photovoltaics. Adv. Mater. 26(35), 6163–6167 (2014)
73. Martin, R.L.: Natural transition orbitals. J. Chem. Phys. 118(11), 4775–4777 (2003)
74. Matsui, H., Mishchenko, A.S., Hasegawa, T.: Distribution of localized states from fine analysis
of electron spin resonance spectra in organic transistors. Phys. Rev. Lett. 104(5), 056602
(2010)
75. Minami, T., Nakano, M., Castet, F.: Nonempirically tuned long-range corrected density functional theory study on local and charge-transfer excitation energies in a pentacene/c60 model
complex. J. Phys. Chem. Lett. 2(14), 1725–1730 (2011)
76. Mochizuki, Y., Koikegami, S., Amari, S., Segawa, K., Kitaura, K., Nakano, T.: Configuration
interaction singles method with multilayer fragment molecular orbital scheme. Chem. Phys.
Lett. 406, 283–288 (2005)
T. Fujita
55. Hestand, N.J., Yamagata, H., Xu, B., Sun, D., Zhong, Y., Harutyunyan, A.R., ChenG, Dai H.L.,
Rao, Y., Spano, F.C.: Polarized absorption in crystallinepentacene: Theory versus experiment.
J. Phys. Chem. C 119(38), 22137–22147 (2015)
56. Hirata, S., Head-Gordon, M.: Time-dependent density functional theory within the tammdancoff approximation. Chem. Phys. Lett. 314(3E), 291–299 (1999)
57. Hoshi, T., Imachi, H., Kuwata, A., Kakuda, K., Fujita, T., Matsui, H.: Numerical aspect of
large-scale electronic state calculation for flexible device material. Japn. J. Indust. Appl. Math.
36(2), 685–698 (2019)
58. Hsu, C.P.: The electronic couplings in electron transfer and excitation energy transfer. Acc.
Chem. Res. 42(4), 509–518 (2009)
59. Huh, J., Saikin, S.K., Brookes, J.C., Valleau, S., Fujita, T., Aspuru-Guzik, A.: Atomistic study
of energy funneling in the light-harvesting complex of green sulfur bacteria. J. Am. Chem.
Soc. 136(5), 2048–2057 (2014)
60. Iikura, H., Tsuneda, T., Yanai, T., Hirao, K.: A long-range correction scheme for generalizedgradient-approximation exchange functionals. J. Chem. Phys. 115(8), 3540–3544 (2001)
61. Kitaura, K., Ikeo, E., Asada, T., Nakano, T., Uebayasi, M.: Fragment molecular orbital method:
an approximate computational method for large molecules. Chem. Phys. Lett. 313(3–4),
701–706 (1999)
62. Kitoh-Nishioka, H., Ando, K.: Fmo3-lcmo study of electron transfer coupling matrix element
and pathway: Application to hole transfer between two tryptophans through cis- and transpolyproline-linker systems. J. Chem. Phys. 145(11), 114103 (2016)
63. Koch, N., Vollmer, A., Salzmann, I., Nickel, B., Weiss, H., Rabe, J.P.: Evidence for
temperature-dependent electron band dispersion in pentacene. Phys. Rev. Lett. 96, 156803
(2006)
64. Körzdörfer, T., Brèdas, J.L.: Organic electronic materials: recent advances in the dft description of the ground and excited states using tuned rangeseparatedhybrid functionals. Acc.
Chem. Res. 47(11), 3284–3291 (2014)
65. Kresse, G., Furthmüller, J.: Efficient iterative schemes for ab initio totalenergycalculations
using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996)
66. Kurashige, Y., Yanai, T.: Theoretical study of the π → π ∗ excited states of oligoacenes: A
full π-valence dmrg-caspt2 study. Bull. Chem. Soc. Jpn. 87(10), 1071–1073 (2014)
67. Lee, C., Yang, W., Parr, R.G.: Development of the colle-salvetticorrelationenergyformula into
a functional of the electron density. Phys. Rev. B 37(2), 785 (1988)
68. Li, J., D’Avino, G., Duchemin, I., Beljonne, D., Blase, X.: Accurate description of charged
excitations in molecular solids from embedded many-body perturbation theory. Phys. Rev. B
97(3), 035108 (2018)
69. Lin, Y.L., Fusella, M.A., Rand, B.P.: The impact of local morphology onorganic
donor/acceptor charge transfer states. Adv. Energy Mater. (2018)
70. Lin, Y.L., Zhang, F., Kerner, R.A., Yang, T.C.J., Kahn, A., Rand, B.P.: Variable charge transfer
state energies at nanostructured pentacene/c60 interfaces. Appl. Phys. Lett. 112(21), 213302
(2018)
71. Liu, X., Rand, B.P., Forrest, S.R.: Engineering charge-transfer states for efficient, low-energyloss organic photovoltaics. Trends Chem. (2019)
72. Ma, H., Troisi, A.: Direct optical generation of long-range charge-transfer states in organic
photovoltaics. Adv. Mater. 26(35), 6163–6167 (2014)
73. Martin, R.L.: Natural transition orbitals. J. Chem. Phys. 118(11), 4775–4777 (2003)
74. Matsui, H., Mishchenko, A.S., Hasegawa, T.: Distribution of localized states from fine analysis
of electron spin resonance spectra in organic transistors. Phys. Rev. Lett. 104(5), 056602
(2010)
75. Minami, T., Nakano, M., Castet, F.: Nonempirically tuned long-range corrected density functional theory study on local and charge-transfer excitation energies in a pentacene/c60 model
complex. J. Phys. Chem. Lett. 2(14), 1725–1730 (2011)
76. Mochizuki, Y., Koikegami, S., Amari, S., Segawa, K., Kitaura, K., Nakano, T.: Configuration
interaction singles method with multilayer fragment molecular orbital scheme. Chem. Phys.
Lett. 406, 283–288 (2005)