7 First-Principles Investigations of Electronically …
189
35. Fu, Y.T., Risko, C., Brédas, J.L.: Intermixing at the pentacene-fullerene bilayer interface: A
molecular dynamics study. Adv. Mater. 25(6), 878–882 (2013)
36. Fujimoto, K.J.: Transition-density-fragment interaction combined with transfer integral
approach for excitation-energy transfer via charge-transfer states. J. Chem. Phys. 137(3),
034101 (2012)
37. Fujita, T., Hoshi, T.: Fmo-based investigations of excited-state dynamics in molecular aggregates. In: Mochizuki, Y., Tanaka, S., Fukuzawa, K. (eds) Recent Advances of the Fragment
Molecular Orbital Method - Enhanced Performance and Applicability, Springer (2020), in
press
38. Fujita, T., Mochizuki, Y.: Development of the fragment molecular orbital method for calculating nonlocal excitations in large molecular systems. J. Phys. Chem. A 122(15), 3886–3898
(2018)
39. Fujita, T., Noguchi, Y.: Development of the fragment-based cohsexmethod for large and
complex molecular systems. Phys. Rev. B 98, 205140 (2018). https://doi.org/10.1103/phy
srevb.98.205140
40. Fujita, T., Brookes, J.C., Saikin, S.K., Aspuru-Guzik, A.: Memory-assistedexciton diffusion
in the chlorosome light-harvesting antenna of green sulfurbacteria. J. Phys. Chem. Lett. 3,
2357–2361 (2012)
41. Fujita, T., Huh, J., Saikin, S.K., Brookes, J.C., Aspuru-Guzik, A.: Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur
bacteria. Photosynth. Res. 120(3), 273–289 (2014)
42. Fujita, T., Atahan-Evrenk, S., Sawaya, N.P.D., Aspuru-Guzik, A.: Coherent dynamics
of mixed frenkel and charge-transfer excitons in dinaphtho[2,3-b:2 3 -f ]thieno[3,2-b]thiophene thin films: The importance of hole delocalization. J. Phys. Chem. Lett. 7(7),
1374–1380 (2016)
43. Fujita, T., Haketa, Y., Maeda, H., Yamamoto, T.: Relating stacking structures and charge
transport in crystal polymorphs of the pyrrole-based π-conjugated molecule. Org. Electron.
49, 53–63 (2017)
44. Fujita, T., Alam, M.K., Hoshi, T.: Thousand-atom ab initio calculations of excited states at
organic/organic interfaces: Toward first-principles investigations of charge photogeneration.
Phys. Chem. Chem. Phys. 20, 26443–26452 (2018). https://doi.org/10.1039/c8cp05574b
45. Fujita, T., Noguchi, Y., Hoshi, T.: Charge-transfer excited states in the donor/acceptor interface
from large-scale gw calculations. J. Chem. Phys. 151(11), 114109 (2019)
46. Gao, F., Inganas, O.: Charge generation in polymer-fullerene bulkheterojunctionsolar cells.
Phys. Chem. Chem. Phys. 16, 20291–20304 (2014)
47. Gao, W., Xia, W., Gao, X., Zhang, P.: Speeding up gw calculations to meet the challenge of
large scale quasiparticle predictions. Sci. Rep. 6, 36849 (2016)
48. Gélinas, S., Rao, A., Kumar, A., Smith, S.L., Chin, A.W., Clark, J., van der Poll, T.S.,
Bazan, G.C., Friend, R.H.: Ultrafast long-range charge separation in organic semiconductor
photovoltaic diodes. Science 343(6170), 512–516 (2014)
49. Giustino, F.: Electron-phonon interactions from first principles. Rev. Mod. Phys. 89(1),
015003 (2017)
50. Gordon, M.S., Fedorov, D.G., Pruitt, S.R., Slipchenko, L.V.: Fragmentation methods: A route
to accurate calculations on large systems. Chem. Rev. 112(1), 632–672 (2012)
51. Govoni, M., Galli, G.: Large scalegw calculations. J. Chem. Theory Comput. 11(6), 2680–
2696 (2015)
52. Halasinski, T.M., Hudgins, D.M., Salama, F., Allamandola, L.J., Bally, T.: Electronic absorption spectra of neutral pentacene (c22h14) and its positive and negative ions in ne, ar, and kr
matrices. J. Phys. Chem. A 104(32), 7484–7491 (2000)
53. Hedin, L.: New method for calculating the one-particle green’s function with application to
the electron-gas problem. Phys. Rev. 139(3A), A796 (1965)
54. Hestand, N.J., Spano, F.C.: Expanded theory of h- and j-molecular aggregates: The effects of
vibronic coupling and intermolecular charge transfer. Chem. Rev. 118(15), 7069–7163 (2018)
189
35. Fu, Y.T., Risko, C., Brédas, J.L.: Intermixing at the pentacene-fullerene bilayer interface: A
molecular dynamics study. Adv. Mater. 25(6), 878–882 (2013)
36. Fujimoto, K.J.: Transition-density-fragment interaction combined with transfer integral
approach for excitation-energy transfer via charge-transfer states. J. Chem. Phys. 137(3),
034101 (2012)
37. Fujita, T., Hoshi, T.: Fmo-based investigations of excited-state dynamics in molecular aggregates. In: Mochizuki, Y., Tanaka, S., Fukuzawa, K. (eds) Recent Advances of the Fragment
Molecular Orbital Method - Enhanced Performance and Applicability, Springer (2020), in
press
38. Fujita, T., Mochizuki, Y.: Development of the fragment molecular orbital method for calculating nonlocal excitations in large molecular systems. J. Phys. Chem. A 122(15), 3886–3898
(2018)
39. Fujita, T., Noguchi, Y.: Development of the fragment-based cohsexmethod for large and
complex molecular systems. Phys. Rev. B 98, 205140 (2018). https://doi.org/10.1103/phy
srevb.98.205140
40. Fujita, T., Brookes, J.C., Saikin, S.K., Aspuru-Guzik, A.: Memory-assistedexciton diffusion
in the chlorosome light-harvesting antenna of green sulfurbacteria. J. Phys. Chem. Lett. 3,
2357–2361 (2012)
41. Fujita, T., Huh, J., Saikin, S.K., Brookes, J.C., Aspuru-Guzik, A.: Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur
bacteria. Photosynth. Res. 120(3), 273–289 (2014)
42. Fujita, T., Atahan-Evrenk, S., Sawaya, N.P.D., Aspuru-Guzik, A.: Coherent dynamics
of mixed frenkel and charge-transfer excitons in dinaphtho[2,3-b:2 3 -f ]thieno[3,2-b]thiophene thin films: The importance of hole delocalization. J. Phys. Chem. Lett. 7(7),
1374–1380 (2016)
43. Fujita, T., Haketa, Y., Maeda, H., Yamamoto, T.: Relating stacking structures and charge
transport in crystal polymorphs of the pyrrole-based π-conjugated molecule. Org. Electron.
49, 53–63 (2017)
44. Fujita, T., Alam, M.K., Hoshi, T.: Thousand-atom ab initio calculations of excited states at
organic/organic interfaces: Toward first-principles investigations of charge photogeneration.
Phys. Chem. Chem. Phys. 20, 26443–26452 (2018). https://doi.org/10.1039/c8cp05574b
45. Fujita, T., Noguchi, Y., Hoshi, T.: Charge-transfer excited states in the donor/acceptor interface
from large-scale gw calculations. J. Chem. Phys. 151(11), 114109 (2019)
46. Gao, F., Inganas, O.: Charge generation in polymer-fullerene bulkheterojunctionsolar cells.
Phys. Chem. Chem. Phys. 16, 20291–20304 (2014)
47. Gao, W., Xia, W., Gao, X., Zhang, P.: Speeding up gw calculations to meet the challenge of
large scale quasiparticle predictions. Sci. Rep. 6, 36849 (2016)
48. Gélinas, S., Rao, A., Kumar, A., Smith, S.L., Chin, A.W., Clark, J., van der Poll, T.S.,
Bazan, G.C., Friend, R.H.: Ultrafast long-range charge separation in organic semiconductor
photovoltaic diodes. Science 343(6170), 512–516 (2014)
49. Giustino, F.: Electron-phonon interactions from first principles. Rev. Mod. Phys. 89(1),
015003 (2017)
50. Gordon, M.S., Fedorov, D.G., Pruitt, S.R., Slipchenko, L.V.: Fragmentation methods: A route
to accurate calculations on large systems. Chem. Rev. 112(1), 632–672 (2012)
51. Govoni, M., Galli, G.: Large scalegw calculations. J. Chem. Theory Comput. 11(6), 2680–
2696 (2015)
52. Halasinski, T.M., Hudgins, D.M., Salama, F., Allamandola, L.J., Bally, T.: Electronic absorption spectra of neutral pentacene (c22h14) and its positive and negative ions in ne, ar, and kr
matrices. J. Phys. Chem. A 104(32), 7484–7491 (2000)
53. Hedin, L.: New method for calculating the one-particle green’s function with application to
the electron-gas problem. Phys. Rev. 139(3A), A796 (1965)
54. Hestand, N.J., Spano, F.C.: Expanded theory of h- and j-molecular aggregates: The effects of
vibronic coupling and intermolecular charge transfer. Chem. Rev. 118(15), 7069–7163 (2018)