4 Nanoscale First-Principles Electronic Structure Simulations of Materials. . .
123
understanding on the basic electronic properties and the following construction of
a large material database and automatic high-throughput materials screening in the
near future.
Acknowledgements This work was supported by Grants-in-Aid for Scientific Research (C) (No.
18K03458), on Innovative Areas “3D Active-Site Science” (No. 26105011) and “Hydrogenomics”
(No. 18H05519), and for Fund for the Promotion of Joint International Research (Fostering Joint
International Research) (No. 16KK0115) from the Japan Society for the Promotion of Science
(JSPS), by “Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures” and “High Performance Computing Infrastructure” in Japan (Project ID: jh180069-NAH),
and by the Cooperative Research Program of Network Joint Research Center for Materials and
Devices in ISIR, Osaka University. We acknowledge the Supercomputer Center, the Institute for
Solid State Physics, the University of Tokyo, and the Cyberscience Center, Tohoku University, for
the use of their facilities.
References
1. J.R. Sheats, Manufacturing and commercialization issues in organic electronics. J. Mater. Res.
19(7), 1974 (2004). https://doi.org/10.1557/JMR.2004.0275
2. M.E. Gershenson, V. Podzorov, A.F. Morpurgo, Colloquium: electronic transport in singlecrystal organic transistors. Rev. Mod. Phys. 78, 973 (2006). https://doi.org/10.1103/
RevModPhys.78.973
3. J. Kleis, B.I. Lundqvist, D.C. Langreth, E. Schröder, Towards a working density-functional
theory for polymers: first-principles determination of the polyethylene crystal structure. Phys.
Rev. B 76, 100201 (2007)
4. D. Lu, Y. Li, D. Rocca, G. Galli, Ab initio calculation of van der waals bonded molecular
crystals. Phys. Rev. Lett. 102, 206411 (2009)
5. A. Tkatchenko, M. Scheffler, Accurate molecular van der waals interactions from groundstate electron density and free-atom reference data. Phys. Rev. Lett. 102, 073005 (2009)
6. A. Otero-de-la-Roza, E.R. Johnson, Van der waals interactions in solids using the exchangehole dipole moment model. J. Chem. Phys. 136, 174109 (2012)
7. A. Otero-de-la-Roza, E.R. Johnson, Application of the exchange-hole dipole moment (XDM)
model to molecular solids. J. Chem. Phys. 137, 054103 (2012)
8. A. Tkatchenko, J.R.A. DiStasio, R. Car, M. Scheffler, Accurate and efficient method for
many-body van der waals interactions. Phys. Rev. Lett. 108, 236402 (2012)
9. J. Klimeš, A. Michaelides, Perspective: advances and challenges in treating van der waals
dispersion forces in density functional theory. J. Chem. Phys. 137, 120901 (2012)
10. I. Hamada, van der waals density functional made accurate. Phys. Rev. B 89, 121103(R)
(2014)
11. A.M. Reilly, A. Tkatchenko, Role of dispersion interactions in the polymorphism and entropic
stabilization of the aspirin crystal. Phys. Rev. Lett. 113, 055701 (2014)
12. L. Hedin, New method for calculating the one-particle green’s function with application to
the electron-gas problem. Phys. Rev. 139, A796 (1965). https://doi.org/10.1103/PhysRev.139.
A796
13. S. Yanagisawa, I. Hamada, Determination of geometric and electronic structures of organic
crystals from first principles: role of the molecular configuration on the electronic structure.
J. Appl. Phys. 121(4), 045501 (2017). https://doi.org/10.1063/1.4974844
14. N. Marzari, A.A. Mostofi, J.R. Yates, I. Souza, D. Vanderbilt, Maximally localized wannier
functions: theory and applications. Rev. Mod. Phys. 84, 1419 (2012)
123
understanding on the basic electronic properties and the following construction of
a large material database and automatic high-throughput materials screening in the
near future.
Acknowledgements This work was supported by Grants-in-Aid for Scientific Research (C) (No.
18K03458), on Innovative Areas “3D Active-Site Science” (No. 26105011) and “Hydrogenomics”
(No. 18H05519), and for Fund for the Promotion of Joint International Research (Fostering Joint
International Research) (No. 16KK0115) from the Japan Society for the Promotion of Science
(JSPS), by “Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures” and “High Performance Computing Infrastructure” in Japan (Project ID: jh180069-NAH),
and by the Cooperative Research Program of Network Joint Research Center for Materials and
Devices in ISIR, Osaka University. We acknowledge the Supercomputer Center, the Institute for
Solid State Physics, the University of Tokyo, and the Cyberscience Center, Tohoku University, for
the use of their facilities.
References
1. J.R. Sheats, Manufacturing and commercialization issues in organic electronics. J. Mater. Res.
19(7), 1974 (2004). https://doi.org/10.1557/JMR.2004.0275
2. M.E. Gershenson, V. Podzorov, A.F. Morpurgo, Colloquium: electronic transport in singlecrystal organic transistors. Rev. Mod. Phys. 78, 973 (2006). https://doi.org/10.1103/
RevModPhys.78.973
3. J. Kleis, B.I. Lundqvist, D.C. Langreth, E. Schröder, Towards a working density-functional
theory for polymers: first-principles determination of the polyethylene crystal structure. Phys.
Rev. B 76, 100201 (2007)
4. D. Lu, Y. Li, D. Rocca, G. Galli, Ab initio calculation of van der waals bonded molecular
crystals. Phys. Rev. Lett. 102, 206411 (2009)
5. A. Tkatchenko, M. Scheffler, Accurate molecular van der waals interactions from groundstate electron density and free-atom reference data. Phys. Rev. Lett. 102, 073005 (2009)
6. A. Otero-de-la-Roza, E.R. Johnson, Van der waals interactions in solids using the exchangehole dipole moment model. J. Chem. Phys. 136, 174109 (2012)
7. A. Otero-de-la-Roza, E.R. Johnson, Application of the exchange-hole dipole moment (XDM)
model to molecular solids. J. Chem. Phys. 137, 054103 (2012)
8. A. Tkatchenko, J.R.A. DiStasio, R. Car, M. Scheffler, Accurate and efficient method for
many-body van der waals interactions. Phys. Rev. Lett. 108, 236402 (2012)
9. J. Klimeš, A. Michaelides, Perspective: advances and challenges in treating van der waals
dispersion forces in density functional theory. J. Chem. Phys. 137, 120901 (2012)
10. I. Hamada, van der waals density functional made accurate. Phys. Rev. B 89, 121103(R)
(2014)
11. A.M. Reilly, A. Tkatchenko, Role of dispersion interactions in the polymorphism and entropic
stabilization of the aspirin crystal. Phys. Rev. Lett. 113, 055701 (2014)
12. L. Hedin, New method for calculating the one-particle green’s function with application to
the electron-gas problem. Phys. Rev. 139, A796 (1965). https://doi.org/10.1103/PhysRev.139.
A796
13. S. Yanagisawa, I. Hamada, Determination of geometric and electronic structures of organic
crystals from first principles: role of the molecular configuration on the electronic structure.
J. Appl. Phys. 121(4), 045501 (2017). https://doi.org/10.1063/1.4974844
14. N. Marzari, A.A. Mostofi, J.R. Yates, I. Souza, D. Vanderbilt, Maximally localized wannier
functions: theory and applications. Rev. Mod. Phys. 84, 1419 (2012)