124
S. Yanagisawa and I. Hamada
15. A.A. Mostofi, J.R. Yates, Y.S. Lee, I. Souza, D. Vanderbilt, N. Marzari, wannier90: a tool
for obtaining maximally-localised wannier functions. Comput. Phys. Commun. 178(9), 685
(2008)
16. C. Motta, S. Sanvito, Charge transport properties of durene crystals from first-principles. J.
Chem. Theor. Comput. 10, 4624 (2014)
17. H. Ishii, K. Sugiyama, E. Ito, K. Seki, Energy level alignment and interfacial electronic
structures at organic/metal and organic/organic interfaces. Adv. Mater. 11, 605 (1999)
18. M.S. Hybertsen, S.G. Louie, Electron correlation in semiconductors and insulators: band gaps
and quasiparticle energies. Phys. Rev. B 34, 5390 (1986). https://doi.org/10.1103/PhysRevB.
34.5390
19. S.A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa,
Y. Hamamoto, Hybrid image potential states in molecular overlayers on graphene. Phys. Rev.
Mater. 1(6), 061001 (2017). https://doi.org/10.1103/PhysRevMaterials.1.061001
20. T. Yamada, M. Isobe, M. Shibuta, H.S. Kato, T. Munakata, Spectroscopic investigation of
unoccupied states in nano- and macroscopic scale: naphthalene overlayers on highly oriented
pyrolytic graphite studied by combination of scanning tunneling microscopy and two-photon
photoemission. J. Phys. Chem. C 118(2), 1035 (2014). https://doi.org/10.1021/jp4097875
21. Y. Kang, S.H. Jeon, Y. Cho, S. Han, Ab initio calculation of ionization potential and electron
affinity in solid-state organic semiconductors. Phys. Rev. B 93, 035131 (2016). https://doi.
org/10.1103/PhysRevB.93.035131
22. K. Yamada, S. Yanagisawa, T. Koganezawa, K. Mase, N. Sato, H. Yoshida, Impact of the
molecular quadrupole moment on ionization energy and electron affinity of organic thin films:
experimental determination of electrostatic potential and electronic polarization energies.
Phys. Rev. B 97, 245206 (2018). https://doi.org/10.1103/PhysRevB.97.245206
23. J. Li, G. D’Avino, I. Duchemin, D. Beljonne, X. Blase, Combining the many-body GW
formalism with classical polarizable models: insights on the electronic structure of molecular
solids. J. Phys. Chem. Lett. 7(14), 2814 (2016). https://doi.org/10.1021/acs.jpclett.6b01302
24. J.L. Brédas, J.P. Calbert, D.A. da Silva Filho, J. Cornil, Organic semiconductors: a theoretical
characterization of the basic parameters governing charge transport. Proc. Natl. Acad. Sci. U.
S. A. 99, 5804 (2002)
25. V. Coropceanu, J. Cornil, D.A. da Silva Filho, Y. Olivier, R. Silbey, J.L. Brédas, Charge
transport in organic semiconductors. Chem. Rev. 107, 926 (2007)
26. A.M. Reilly, R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J.
Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C. Cole, K. Cosburn,
H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio Jr, A. Dzyabchenko, B.P. van Eijck, D.M.
Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C.A. Gatsiou, T.S.
Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann,
J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk,
H.Y. Ko, L.N. Kuleshova, X. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y. Ma,
N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes, M.P. Metz, A.J. Misquitta,
S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer,
A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa,
L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P.
Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor, A. Tkatchenko, M.E. Tuckerman,
F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R.E. Watson, G.A.
de Wijs, J. Yang, Q. Zhu, C.R. Groom, Report on the sixth blind test of organic crystal
structure prediction methods. Acta Crystallogr. B 72(4), 439 (2016). https://doi.org/10.1107/
S2052520616007447
27. J. Hermann, R.A. DiStasio, A. Tkatchenko, First-principles models for van der waals
interactions in molecules and materials: concepts, theory, and applications. Chem. Rev.
117(6), 4714 (2017). https://doi.org/10.1021/acs.chemrev.6b00446. PMID: 28272886
28. J. Klimeš, M. Kaltak, E. Maggio, G. Kresse, Singles correlation energy contributions in solids.
J. Chem. Phys. 143(10), 102816 (2015)
S. Yanagisawa and I. Hamada
15. A.A. Mostofi, J.R. Yates, Y.S. Lee, I. Souza, D. Vanderbilt, N. Marzari, wannier90: a tool
for obtaining maximally-localised wannier functions. Comput. Phys. Commun. 178(9), 685
(2008)
16. C. Motta, S. Sanvito, Charge transport properties of durene crystals from first-principles. J.
Chem. Theor. Comput. 10, 4624 (2014)
17. H. Ishii, K. Sugiyama, E. Ito, K. Seki, Energy level alignment and interfacial electronic
structures at organic/metal and organic/organic interfaces. Adv. Mater. 11, 605 (1999)
18. M.S. Hybertsen, S.G. Louie, Electron correlation in semiconductors and insulators: band gaps
and quasiparticle energies. Phys. Rev. B 34, 5390 (1986). https://doi.org/10.1103/PhysRevB.
34.5390
19. S.A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa,
Y. Hamamoto, Hybrid image potential states in molecular overlayers on graphene. Phys. Rev.
Mater. 1(6), 061001 (2017). https://doi.org/10.1103/PhysRevMaterials.1.061001
20. T. Yamada, M. Isobe, M. Shibuta, H.S. Kato, T. Munakata, Spectroscopic investigation of
unoccupied states in nano- and macroscopic scale: naphthalene overlayers on highly oriented
pyrolytic graphite studied by combination of scanning tunneling microscopy and two-photon
photoemission. J. Phys. Chem. C 118(2), 1035 (2014). https://doi.org/10.1021/jp4097875
21. Y. Kang, S.H. Jeon, Y. Cho, S. Han, Ab initio calculation of ionization potential and electron
affinity in solid-state organic semiconductors. Phys. Rev. B 93, 035131 (2016). https://doi.
org/10.1103/PhysRevB.93.035131
22. K. Yamada, S. Yanagisawa, T. Koganezawa, K. Mase, N. Sato, H. Yoshida, Impact of the
molecular quadrupole moment on ionization energy and electron affinity of organic thin films:
experimental determination of electrostatic potential and electronic polarization energies.
Phys. Rev. B 97, 245206 (2018). https://doi.org/10.1103/PhysRevB.97.245206
23. J. Li, G. D’Avino, I. Duchemin, D. Beljonne, X. Blase, Combining the many-body GW
formalism with classical polarizable models: insights on the electronic structure of molecular
solids. J. Phys. Chem. Lett. 7(14), 2814 (2016). https://doi.org/10.1021/acs.jpclett.6b01302
24. J.L. Brédas, J.P. Calbert, D.A. da Silva Filho, J. Cornil, Organic semiconductors: a theoretical
characterization of the basic parameters governing charge transport. Proc. Natl. Acad. Sci. U.
S. A. 99, 5804 (2002)
25. V. Coropceanu, J. Cornil, D.A. da Silva Filho, Y. Olivier, R. Silbey, J.L. Brédas, Charge
transport in organic semiconductors. Chem. Rev. 107, 926 (2007)
26. A.M. Reilly, R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J.
Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C. Cole, K. Cosburn,
H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio Jr, A. Dzyabchenko, B.P. van Eijck, D.M.
Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C.A. Gatsiou, T.S.
Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann,
J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk,
H.Y. Ko, L.N. Kuleshova, X. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y. Ma,
N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes, M.P. Metz, A.J. Misquitta,
S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer,
A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa,
L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P.
Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor, A. Tkatchenko, M.E. Tuckerman,
F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R.E. Watson, G.A.
de Wijs, J. Yang, Q. Zhu, C.R. Groom, Report on the sixth blind test of organic crystal
structure prediction methods. Acta Crystallogr. B 72(4), 439 (2016). https://doi.org/10.1107/
S2052520616007447
27. J. Hermann, R.A. DiStasio, A. Tkatchenko, First-principles models for van der waals
interactions in molecules and materials: concepts, theory, and applications. Chem. Rev.
117(6), 4714 (2017). https://doi.org/10.1021/acs.chemrev.6b00446. PMID: 28272886
28. J. Klimeš, M. Kaltak, E. Maggio, G. Kresse, Singles correlation energy contributions in solids.
J. Chem. Phys. 143(10), 102816 (2015)