Abstract
The key idea in Thomas-Fermi theory and its generalizations is the replacement of complicated terms in the kinetic energy and electron-electron repulsion energy contributions to the total energy by relatively simple functionals of the electron density ρ. This chapter first describes Thomas-Fermi theory, and then its various generalizations which attempt to correct, with varying success, some of its deficiencies. It concludes with an overview of the Hohenberg-Kohn and Kohn-Sham density functional theories.
Abbreviations
- DFT:
-
discrete Fourier transform
- GGA:
-
generalized gradient approximation
- LDA:
-
local density approximation
- LYP:
-
Lee, Yang, and Parr
- TF:
-
toroidal field
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Acknowledgements
I am grateful to Cyrus Umrigar and Michael P. Teter of Cornell University for generously providing sabbatical support in the spring of 1995. I should also like to thank them, as well as Elliott Lieb and Mel Levy, for helpful discussions. This work was supported by my National Science Foundation grant PHY-9215442.
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Morgan III, J. (2006). Thomas-Fermi and Other Density-Functional Theories. In: Drake, G. (eds) Springer Handbook of Atomic, Molecular, and Optical Physics. Springer Handbooks. Springer, New York, NY. https://doi.org/10.1007/978-0-387-26308-3_20
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