Investigating excited states of materials are of much interest from the viewpoint of both the theoretical and experimental physics because experiments are done in the presence of some field to excite materials and measure some quantity. However, calculating excited states of materials using first principles is nowadays very difficult. In the present chapter, we focus on ab initio calculations to investigate excited states. Especially we focus on state-ofthe- art first-principles calculations within the GW approximation (GWA), introduced by Hedin [1] from the viewpoint of the many-body perturbation theory (MBPT) in the quantum field theory. we discuss clusters rather than crystals because clusters have many interesting properties such as magic number, size dependence of optical gap, and so on and some reviews of GW calculations of crystals have already published.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
L. Hedin, Phys. Rev. 139, A796 (1965)
P. Hohenberg, W. Kohn, Phys. Rev. 136, 864 (1964)
W. Kohn, L.J. Sham, Phys. Rev. 140, 1133 (1965)
C. Fiolhais, F. Nogueira, M. Marques (eds.), A Primer in Density Functional Theory (Springer, Berlin Heidelberg New York 2003) and references therein
V.L. Moruzzi, J.F. Janak, A.R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York 1978)
E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984)
M.S. Hybertsen, S.G. Louie, Phys. Rev. B 34, 5390 (1986)
Y. Takahashi, Nuovo Cimento, Ser. 10, 6, 370 (1957)
S. Engelsberg, J.R. Schrieffer, Phys. Rev. 131, 993 (1963)
F. Herman, S. Skillman, Atomic Structure Calculations (Prentice-Hall, New Jersey, 1963)
S. Ishii, K. Ohno, Y. Kawazoe, S.G. Louie, Phys. Rev. B 63, 155104 (2001)
S. Ishii, K. Ohno, Y. Kawazoe, S.G. Louie, Phys. Rev. B 65, 245109 (2002)
S. Saito, S.B. Zhang, S.G. Louie, M.L. Cohen, Phys. Rev. B 40, 3643 (1989)
S. Saito, S.B. Zhang, S.G. Louie, M.L. Cohen, J. Phys: Condens. Matt. 2, 9041 (1990)
G. Onida, L. Reining, R.W. Godby, R.D. Sole, W. Andreoni, Phys. Rev. Lett. 75, 818 (1995)
C.-O. Almdlad, V. Barth, Phys. Rev. B 31, 3231 (1985)
A. Herrmann, E. Schumacher, L. Wöste. J. Chem. Phys. 68, 2327 (1978)
K.M. McHugh, J.G. Eaton, L.H. Kidder, J.T. Snodgrass, J. Chem. Phys. 91, 3792 (1989)
Ph. Dugourd, D. Rayane, P. Labastie, J. Chevaleyre, B. Vezin, M. Broyer, Chem. Phys. Lett. 197, 433 (1992); B. Vezin, Ph. Dugourd, D. Rayane, P. Labastie, J. Chevaleyre, M. Broyer, Chem. Phys. Lett. 206, 521 (1993)
H.W. Sarkas et al., Z. Phys. D 29, 209 (1994)
S. Ishii, K. Ohno, V. Kumar, Y. Kawazoe, Phys. Rev. B 68, 195412 (2003)
E. Kikuchi, S. Ishii, K. Ohno, Phys. Rev. B 74, 195410 (2006)
K. Fuke, K. Tsukamoto, F. Misaizu, M. Sanekata, J. Chem. Phys. 99, 7807 (1993); W. Begemann, R. Hector, Y.Y. Liu, J. Tiggesbaumker, K.H. Meiwess-Broer, H.O. Lutz, Z. Phys. D 12, 229 (1985)
O. Chesnovsky, S.H. Yang, C.L. Pettiette, M.J. Craycraft, Y. Liu, R.E. Smalley, Chem, Phys. Lett. 138, 119 (1987)
S. Yoshida, K. Fuke, J. Chem. Phys. 111, 3880 (1999)
G.R. Burton, C. Xu, C.C. Arnold, D.M. Neumark, J. Chem. Phys. 104, 2757 (1996)
E. Kikuchi, S. Iwata, S. Ishii, K. Ohno, Phys. Rev. B 76, 075325 (2007)
S.C. O’Brien, Y. Liu, Q. Zhang, J.R. Heath, F.K. Tittel, R.F. Curl, R.E. Smalley, J. Chem. Phys. 84, 4074 (1986)
C. Jin, K.J. Taylor, J. Conceicao, R.E. Smalley, Chem. Phys. Lett. 175, 17 (1990)
M. Rohlfing, P. Krüger, J. Pollmann, Phys. Rev. B 48, 17791 (1993)
M. Shishkin, G. Kresse, Phys. Rev. B 74, 035101 (2006)
B. Arnaud, M. Alouani, Phys. Rev. B 62, 4464 (2000)
T. Kotani, M. van Schilfgaarde, Solid State Commun. 121, 461 (2002)
Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, ed. by K.H. Hekkwege, O. Madelung, M. Shulz, H. Weiss, New Series vol. III, Part 22a (Springer, Berlin Heidelberg New York, 1987)
L. Ley, R.A. Pollak, F.R. McFeely, S.P. Kowalczyk, and D.A. Shirley, Phys. Rev. B 9, 600 (1974)
M.J. Frisch et al. (Gauusian, Wallingford CT, 2004)
NIST Chemistry WebBook, Standard Reference, database 69, (edn by P.J. Linstrom, W.G. Mallard, 2001)
J.C. Grossman, M. Rohlfing, L. Mitas, S.G. Louie, M.L. Cohen, Phys. Rev. Lett. 86, 472 (2001)
J.B. Neaton, M.S. Hybertsen, S.G. Louie, Phys. Rev. Lett. 97, 216405 (2006)
M. von Schilfgaarde, T. Kotani, S. Faleev, Phys. Rev. Lett. 96, 226402 (2006)
Y. Takada, Phys. Rev. Lett. 87, 226402 (2001)
Y. Nambu, Phys. Rev. 117, 648 (1960)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2008 Springer Berlin Heidelberg
About this chapter
Cite this chapter
Ishii, S., Ohno, K., Kawazoe, Y. (2008). Ab Initio GW Calculations Using an All-Electron Approach. In: Ohno, K., Tanaka, M., Takeda, J., Kawazoe, Y. (eds) Nano- and Micromaterials. Advances in Materials Research, vol 9. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74557-0_6
Download citation
DOI: https://doi.org/10.1007/978-3-540-74557-0_6
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-74556-3
Online ISBN: 978-3-540-74557-0
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)