7 First-Principles Investigations of Electronically …
187
University for collaboration on the developments of FMO-GW/BSE methods, Prof. Takeo Hoshi
at Tottori University for collaboration on organic materials, and Prof. Seiichiro Izawa at Institute
for Molecular Science for discussion on the organic solar cells. T.F. acknowledges the financial
supports from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) as a
Building of Consortia for the Development of Human Resources in Science and Technology and
from a Grant-in-Aid for Scientific Research (C) (19K05255) from the Japan Society for the Promotion of Science (JSPS). The majority of the FMO calculations in this work were performed using the
facilities at the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo.
The Gaussian calculations in this work were conducted at the Research Center for Computational
Science, Okazaki, Japan.
References
1. Adamo, C., Barone, V.: Toward reliable density functional methods without adjustable
parameters: The pbe0 model. J. Chem. Phys. 110(13), 6158–6170 (1999)
2. Akaike K.: Advanced understanding on electronic structure of molecular semiconductors and
their interfaces. Jpn. J. Appl. Phys. 57(3S2):03EA03 (2018)
3. Aryasetiawan, F., Gunnarsson, O.: The gw method. Rep. Prog. Phys. 61(3), 237 (1998)
4. Atahan-Evrenk, S., Aspuru-Guzik, A.: Prediction and theoretical characterization of p-type
organic semiconductor crystals for field-effect transistor applications. In: Atahan-Evrenk, S.,
Aspuru-Guzik, A. (eds) Prediction and Calculation of Crystal Structures, Topics in Current
Chemistry, vol 345, Springer International Publishing (2014), pp 95–138
5. Bakulin, A., Rao, A., Pavelyev, V.G., van Loosdrecht, P.H.M., Pshenichnikov, M.S.,
Niedzialek, D., Cornil, J., Beljonne, D., Friend, R.H.: The role of driving energy and delocalized States for charge separation in organic semiconductors. Science 335(6074), 1340
(2012)
6. Bardeen, C.J.: The structure and dynamics of molecular excitons. Annu. Rev. Phys. Chem.
65(1), 127–148 (2014)
7. Becke, A.D.: Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys. Rev. A 38(6), 3098 (1988)
8. Becke, A.D.: Density-functional thermochemistry. iv. a new dynamical correlation functional
and implications for exact-exchange mixing. J. Chem. Phys. 104(3), 1040–1046 (1996)
9. Benduhn, J., Tvingstedt, K., Piersimoni, F., Ullbrich, S., Fan, Y., Tropiano, M., McGarry,
K.A., Zeika, O., Riede, M.K., Douglas, C.J., Barlow, S., Marder, S.R., NeherD, Spoltore D.,
Vandewal, K.: Intrinsic non-radiative voltage losses in fullerene-based organic solar cells.
Nat. Energy 2(April), 17053 (2017)
10. Blase, X., Attaccalite, C., Olevano, V.: First-principles GW calculations for fullerenes,
porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications. Phys. Rev. B 83, 115103 (2011)
11. Blase, X., Duchemin, I., Jacquemin, D.: The bethe–salpeterequation in chemistry: relations
with td-dft, applications and challenges. Chem. Soc. Rev. 47(3), 1022–1043 (2018)
12. Brédas, J.L., Norton, J.E., Cornil, J., Coropceanu, V.: Molecular understanding of organic
solar cells: The challenges. Acc. Chem. Res. 42(11), 1691–1699 (2009)
13. Brigeman, A.N., Fusella, M.A., Yan, Y., Purdum, G.E., Loo, Y.L., Rand, B.P., Giebink, N.C.:
Revealing the full charge transfer state absorption spectrum oforganic solar cells. Adv. Energy
Mater. 6(21), 1601001 (2016)
14. Chai, J.D., Head-Gordon, M.: Long-range corrected hybrid density functionals with damped
atom–atom dispersion corrections. Phys. Chem. Chem. Phys. 10(44), 6615–6620 (2008)
15. Chiba, M., Fedorov, D.G., Kitaura, K.: Time-dependent density functional theory with the
multilayer fragment molecular orbital method. Chem. Phys. Lett. 444(4–6), 346–350 (2007)
187
University for collaboration on the developments of FMO-GW/BSE methods, Prof. Takeo Hoshi
at Tottori University for collaboration on organic materials, and Prof. Seiichiro Izawa at Institute
for Molecular Science for discussion on the organic solar cells. T.F. acknowledges the financial
supports from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) as a
Building of Consortia for the Development of Human Resources in Science and Technology and
from a Grant-in-Aid for Scientific Research (C) (19K05255) from the Japan Society for the Promotion of Science (JSPS). The majority of the FMO calculations in this work were performed using the
facilities at the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo.
The Gaussian calculations in this work were conducted at the Research Center for Computational
Science, Okazaki, Japan.
References
1. Adamo, C., Barone, V.: Toward reliable density functional methods without adjustable
parameters: The pbe0 model. J. Chem. Phys. 110(13), 6158–6170 (1999)
2. Akaike K.: Advanced understanding on electronic structure of molecular semiconductors and
their interfaces. Jpn. J. Appl. Phys. 57(3S2):03EA03 (2018)
3. Aryasetiawan, F., Gunnarsson, O.: The gw method. Rep. Prog. Phys. 61(3), 237 (1998)
4. Atahan-Evrenk, S., Aspuru-Guzik, A.: Prediction and theoretical characterization of p-type
organic semiconductor crystals for field-effect transistor applications. In: Atahan-Evrenk, S.,
Aspuru-Guzik, A. (eds) Prediction and Calculation of Crystal Structures, Topics in Current
Chemistry, vol 345, Springer International Publishing (2014), pp 95–138
5. Bakulin, A., Rao, A., Pavelyev, V.G., van Loosdrecht, P.H.M., Pshenichnikov, M.S.,
Niedzialek, D., Cornil, J., Beljonne, D., Friend, R.H.: The role of driving energy and delocalized States for charge separation in organic semiconductors. Science 335(6074), 1340
(2012)
6. Bardeen, C.J.: The structure and dynamics of molecular excitons. Annu. Rev. Phys. Chem.
65(1), 127–148 (2014)
7. Becke, A.D.: Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys. Rev. A 38(6), 3098 (1988)
8. Becke, A.D.: Density-functional thermochemistry. iv. a new dynamical correlation functional
and implications for exact-exchange mixing. J. Chem. Phys. 104(3), 1040–1046 (1996)
9. Benduhn, J., Tvingstedt, K., Piersimoni, F., Ullbrich, S., Fan, Y., Tropiano, M., McGarry,
K.A., Zeika, O., Riede, M.K., Douglas, C.J., Barlow, S., Marder, S.R., NeherD, Spoltore D.,
Vandewal, K.: Intrinsic non-radiative voltage losses in fullerene-based organic solar cells.
Nat. Energy 2(April), 17053 (2017)
10. Blase, X., Attaccalite, C., Olevano, V.: First-principles GW calculations for fullerenes,
porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications. Phys. Rev. B 83, 115103 (2011)
11. Blase, X., Duchemin, I., Jacquemin, D.: The bethe–salpeterequation in chemistry: relations
with td-dft, applications and challenges. Chem. Soc. Rev. 47(3), 1022–1043 (2018)
12. Brédas, J.L., Norton, J.E., Cornil, J., Coropceanu, V.: Molecular understanding of organic
solar cells: The challenges. Acc. Chem. Res. 42(11), 1691–1699 (2009)
13. Brigeman, A.N., Fusella, M.A., Yan, Y., Purdum, G.E., Loo, Y.L., Rand, B.P., Giebink, N.C.:
Revealing the full charge transfer state absorption spectrum oforganic solar cells. Adv. Energy
Mater. 6(21), 1601001 (2016)
14. Chai, J.D., Head-Gordon, M.: Long-range corrected hybrid density functionals with damped
atom–atom dispersion corrections. Phys. Chem. Chem. Phys. 10(44), 6615–6620 (2008)
15. Chiba, M., Fedorov, D.G., Kitaura, K.: Time-dependent density functional theory with the
multilayer fragment molecular orbital method. Chem. Phys. Lett. 444(4–6), 346–350 (2007)