Abstract
Density functional theory has had a major impact on electronic-structure calculations. The emphasis has been on ground-state properties of solids in particular. It has given these calculations a sounder theoretical basis than they had previously, when they depended to a considerable extent on model potentials. The theory has also been widely applied to molecules, thereby competing with standard quantum chemical methods, and to the computation of excitation energies (e.g., energy bands) where its basis is less founded than for ground-state calculations. In parallel with the development of density functional theory, new and powerful linearized methods for solving single-particle Schrödinger equations have become available. The combination of the two has led to an outburst of theoretical work in condensed matter physics.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Chapter 3
L.H. Thomas: Proc. Cambridge Philos. Soc. 23, 542 (1927)
E. Fermi: Z. Phys. 48, 73 (1928)
P. Hohenberg, W. Kohn: Phys. Rev. 136, B 864 (1964)
W. Kohn, L.J. Sham: Phys. Rev. 140, A 1133 (1965)
B.G. Williams (ed.): Compton Scattering (McGraw-Hill, New York 1977)
P. Gombás: Die statistische Theorie der Atome und ihre Anwendungen (Springer, Heidelberg 1949)
N.H. March: Adv. Phys. 6, 1 (1957)
N.H. March: Theor. Chem. 4, 92 (1981)
M. Levy: Proc. Natl. Acad. Sci. (USA) 76, 6062 (1979)
U. von Barth, L. Hedin: J. Phys. C 5, 1629 (1972)
A.K. Rajagopal, J. Callaway: Phys. Rev. B 7, 1912 (1973)
O. Gunnarsson, B.I. Lundqvist: Phys. Rev. B 13, 4274 (1976)
O. Gunnarsson, M. Jonson, B.I. Lundqvist: Phys. Rev. B 20, 3136 (1979)
D.C. Langreth, J.P. Perdew: Solid State Commun. 17, 1425 (1975)
S. Ueda: Prog. Theor. Phys. 26, 45 (1961)
A.R. Williams, U. von Barth: In Theory of the Inhomogeneous Electron Gas, ed. by N.H. March, S. Lundqvist (Plenum, New York 1983)
R.O. Jones, O. Gunnarsson: Rev. Mod. Phys. 61, 689 (1989)
O. Gunnarsson, P. Johansson, S. Lundqvist, B.I. Lundqvist: Int. J. Quantum Chem., Symp. 9, 83 (1975)
P.E. Phillipson, R.S. Mulliken: J. Chem. Phys. 28, 1248 (1958)
W. Kolos, L.J. Wolniewicz: J. Chem. Phys. 43, 2429 (1965)
R.O. Jones: J. Chem. Phys. 71, 1300 (1979)
V.L. Moruzzi, J.F. Janak, A.R. Williams: Calculated Electronic Properties of Metals (Pergamon, New York 1978)
G.A. Burdick: Phys. Rev. 129, 138 (1963)
O. Gunnarsson, R.O. Jones: J. Chem. Phys. 72, 5357 (1980)
D.C. Langreth, J.P. Perdew: Solid State Commun. 17, 1425 (1975) and Phys. Rev. B 15, 2884 (1977)
D.C. Langreth, M J. Mehl: Phys. Rev. B 28,1809 (1983), for possible limitations of the method see M. Rasolt and D.J.W. Geldart: Phys. Rev. Lett. 60, 1983 (1988)
D.J.W. Geldart, M. Rasolt: In “The Single-Particle Density in Physics and Chemistry” ed. by N.H. March, B.M. Debb (Academic, New York 1987)
H. Stoll, C.M.E. Pavlidou, H. Preuss: Theor. Chim. Acta 49, 143 (1978)
J.P. Perdew, A. Zunger: Phys. Rev. B 23, 5048 (1981)
S. Horsch, P. Horsch, P. Fulde: Phys. Rev. B 29, 1870 (1984)
P. Fulde, J. Jensen: Phys. Rev. B 27, 4085 (1983); see also R.M. White, P. Fulde: Phys. Rev. Lett. 47, 1540 (1981)
W. Speier, R. Zeller, J.C. Fuggle: Phys. Rev. B 32, 3597 (1985)
P. Horsch, W. von der Linden, W.D. Lukas: Solid State Commun. 62, 359 (1987)
Author information
Authors and Affiliations
Rights and permissions
Copyright information
© 1993 Springer -Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Fulde, P. (1993). Density Functional Theory. In: Electron Correlations in Molecules and Solids. Springer Series in Solid-State Sciences, vol 100. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-97477-9_3
Download citation
DOI: https://doi.org/10.1007/978-3-642-97477-9_3
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-56376-1
Online ISBN: 978-3-642-97477-9
eBook Packages: Springer Book Archive