4 Nanoscale First-Principles Electronic Structure Simulations of Materials. . .
125
29. J. Klimeš, Lattice energies of molecular solids from the random phase approximation
with singles corrections. J. Chem. Phys. 145(9), 094506 (2016). https://doi.org/10.1063/1.
4962188. http://scitation.aip.org/content/aip/journal/jcp/145/9/10.1063/1.4962188
30. K. Hongo, M.A. Watson, R.S. Sánchez-Carrera, T. Iitaka, A. Aspuru-Guzik, Failure of
conventional density functionals for the prediction of molecular crystal polymorphism: a
quantum monte carlo study. J. Phys. Chem. Lett. 1(12), 1789 (2010)
31. A. Zen, J.G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè, A. Michaelides, Fast and
accurate quantum monte carlo for molecular crystals. Proc. Natl. Acad. Sci. U. S. A. 115(8),
1724 (2018). https://doi.org/10.1073/pnas.1715434115. http://www.pnas.org/content/115/8/
1724
32. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G.K.L. Chan, Ab initio determination
of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy. Science 345(6197),
640 (2014)
33. M. Del Ben, J. Hutter, J. VandeVondele, Forces and stress in second order møller-plesset
perturbation theory for condensed phase systems within the resolution-of-identity gaussian
and plane waves approach. J. Chem. Phys. 143(10), 102803 (2015)
34. M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, B.I. Lundqvist, Van der waals density
functional for general geometries. Phys. Rev. Lett. 92, 246401 (2004)
35. K. Berland, P. Hyldgaard, Exchange functional that tests the robustness of the plasmon
description of the van der waals density functional. Phys. Rev. B 89, 035412 (2014)
36. J. Kilmeš, D.R. Bowler, A. Michaelides, Chemical accuracy for the van der waals density
functional. J. Phys. Condens. Matter 22, 022201 (2010)
37. K. Lee, É.D. Murray, L. Kong, B.I. Lundqvist, D.C. Langreth, Higher-accuracy van der waals
density functional. Phys. Rev. B 82, 081101(R) (2010)
38. V.R. Cooper, Van der waals density functional: an appropriate exchange functional. Phys.
Rev. B 81, 161104(R) (2010)
39. J. Kilmeš, D.R. Bowler, A. Michaelides, Van derwaals density functionals applied to solids.
Phys. Rev. B 83, 195131 (2011)
40. G. Román-Pérez, J.M. Soler, Efficient implementation of a van der waals density functional:
application to double-wall carbon nanotubes. Phys. Rev. Lett. 103, 096102 (2009). https://
doi.org/10.1103/PhysRevLett.103.096102
41. S. Yanagisawa, K. Yamauchi, T. Inaoka, T. Oguchi, I. Hamada, Origin of the band dispersion
in a metal phthalocyanine crystal. Phys. Rev. B 90, 245141 (2014)
42. The crystal structure for the naphthalene at 5 K was taken from NAPHTA31 in Cambridge
Crystallographic database. The structure of anthracene was taken from Ref. [68]. The crystal
structure of the tetracene crystal was generated using the atomic coordinates given in
Ref. [46]. The pentacene crystalline phase obtained by vapor deposition [48] was taken. The
diffraction data measured at 123 K [57] was used for hexacene crystal
43. H.C. Alt, J. Kalus, X-ray powder diffraction investigation of naphthalene up to 0.5 gpa. Acta
Crystallogr. B Struct. Crystallogr. Cryst. Chem. 38, 2595 (1982)
44. R. Mason, The crystallography of anthracene at 95 ◦ K and 290 ◦ K. Acta Cryst. 17, 547 (1964)
45. J.M. Robertson, V.C. Sinclair, J. Trotter, The crystal and molecular structure of tetracene.
Acta Cryst. 14, 697 (1961)
46. The temperature at which the X-ray diffraction measurement is performed is not clear in
Ref. [46]. The cell lengths and the volume of the tetracene crystal (P 1 symmetry) measured
at 295 K [54] were slightly smaller. Therefore we presume that the temperature of the
measurement in Ref. [46] is 295 K or higher
47. T. Siegrist, C. Kloc, J.H. Schön, B. Batlogg, R.C. Haddon, S. Berg, G.A. Thomas, Enhanced
physical properties in a pentacene polymorph. Angew. Chem. Int. Ed. Engl. 40, 1732 (2001)
48. C.C. Mattheus, A.B. Dros, J. Baas, A. Meetsma, J.L. de Boer, T.T.M. Palstra, Polymorphism
in pentacene. Acta Crystallogr. C Cryst. Struct. Commun. C57, 939 (2001)
49. C.C. Mattheus, A.B. Dros, J. Baas, G.T. Oostergetel, A. Meetsma, J.L. de Boer, T.T.M.
Palstra, Identification of polymorphs of pentacene. Synth. Met. 138, 475 (2003)
125
29. J. Klimeš, Lattice energies of molecular solids from the random phase approximation
with singles corrections. J. Chem. Phys. 145(9), 094506 (2016). https://doi.org/10.1063/1.
4962188. http://scitation.aip.org/content/aip/journal/jcp/145/9/10.1063/1.4962188
30. K. Hongo, M.A. Watson, R.S. Sánchez-Carrera, T. Iitaka, A. Aspuru-Guzik, Failure of
conventional density functionals for the prediction of molecular crystal polymorphism: a
quantum monte carlo study. J. Phys. Chem. Lett. 1(12), 1789 (2010)
31. A. Zen, J.G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè, A. Michaelides, Fast and
accurate quantum monte carlo for molecular crystals. Proc. Natl. Acad. Sci. U. S. A. 115(8),
1724 (2018). https://doi.org/10.1073/pnas.1715434115. http://www.pnas.org/content/115/8/
1724
32. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G.K.L. Chan, Ab initio determination
of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy. Science 345(6197),
640 (2014)
33. M. Del Ben, J. Hutter, J. VandeVondele, Forces and stress in second order møller-plesset
perturbation theory for condensed phase systems within the resolution-of-identity gaussian
and plane waves approach. J. Chem. Phys. 143(10), 102803 (2015)
34. M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, B.I. Lundqvist, Van der waals density
functional for general geometries. Phys. Rev. Lett. 92, 246401 (2004)
35. K. Berland, P. Hyldgaard, Exchange functional that tests the robustness of the plasmon
description of the van der waals density functional. Phys. Rev. B 89, 035412 (2014)
36. J. Kilmeš, D.R. Bowler, A. Michaelides, Chemical accuracy for the van der waals density
functional. J. Phys. Condens. Matter 22, 022201 (2010)
37. K. Lee, É.D. Murray, L. Kong, B.I. Lundqvist, D.C. Langreth, Higher-accuracy van der waals
density functional. Phys. Rev. B 82, 081101(R) (2010)
38. V.R. Cooper, Van der waals density functional: an appropriate exchange functional. Phys.
Rev. B 81, 161104(R) (2010)
39. J. Kilmeš, D.R. Bowler, A. Michaelides, Van derwaals density functionals applied to solids.
Phys. Rev. B 83, 195131 (2011)
40. G. Román-Pérez, J.M. Soler, Efficient implementation of a van der waals density functional:
application to double-wall carbon nanotubes. Phys. Rev. Lett. 103, 096102 (2009). https://
doi.org/10.1103/PhysRevLett.103.096102
41. S. Yanagisawa, K. Yamauchi, T. Inaoka, T. Oguchi, I. Hamada, Origin of the band dispersion
in a metal phthalocyanine crystal. Phys. Rev. B 90, 245141 (2014)
42. The crystal structure for the naphthalene at 5 K was taken from NAPHTA31 in Cambridge
Crystallographic database. The structure of anthracene was taken from Ref. [68]. The crystal
structure of the tetracene crystal was generated using the atomic coordinates given in
Ref. [46]. The pentacene crystalline phase obtained by vapor deposition [48] was taken. The
diffraction data measured at 123 K [57] was used for hexacene crystal
43. H.C. Alt, J. Kalus, X-ray powder diffraction investigation of naphthalene up to 0.5 gpa. Acta
Crystallogr. B Struct. Crystallogr. Cryst. Chem. 38, 2595 (1982)
44. R. Mason, The crystallography of anthracene at 95 ◦ K and 290 ◦ K. Acta Cryst. 17, 547 (1964)
45. J.M. Robertson, V.C. Sinclair, J. Trotter, The crystal and molecular structure of tetracene.
Acta Cryst. 14, 697 (1961)
46. The temperature at which the X-ray diffraction measurement is performed is not clear in
Ref. [46]. The cell lengths and the volume of the tetracene crystal (P 1 symmetry) measured
at 295 K [54] were slightly smaller. Therefore we presume that the temperature of the
measurement in Ref. [46] is 295 K or higher
47. T. Siegrist, C. Kloc, J.H. Schön, B. Batlogg, R.C. Haddon, S. Berg, G.A. Thomas, Enhanced
physical properties in a pentacene polymorph. Angew. Chem. Int. Ed. Engl. 40, 1732 (2001)
48. C.C. Mattheus, A.B. Dros, J. Baas, A. Meetsma, J.L. de Boer, T.T.M. Palstra, Polymorphism
in pentacene. Acta Crystallogr. C Cryst. Struct. Commun. C57, 939 (2001)
49. C.C. Mattheus, A.B. Dros, J. Baas, G.T. Oostergetel, A. Meetsma, J.L. de Boer, T.T.M.
Palstra, Identification of polymorphs of pentacene. Synth. Met. 138, 475 (2003)