Electron Correlations and Materials Properties 2 pp 325-339 | Cite as

# Toward the construction of an exchange-correlation potential in electronic-structure calculations of two-particle states in solids

## Abstract

It is shown that the treatment of jellium within the two-particle picture, in which the states of an interacting many-electron system are expressed in terms of two-particle states, can be used to yield an exchange-correlation potential for two-state electronic strudture calculations in solids. This potential can be used in a generalization of the local-density approximation of density-functional theory to obtain the electronic structure of pair states. From these effective single particle states can be obtained in which the Coulomb interaction between electrons has been taken directly into account within a pair approximation.

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### References

- [1]Paul Ziesche, Phys. Lett.
**A195**, 213 (1994).Google Scholar - [2]A. Gonis, T. C. Schulthess, and P. E. A. Turchi, Phys. Rev.
**B56**, 9335 (1997).ADSGoogle Scholar - [3]P. Hohenberg and W. Kohn, Phys. Rev.
**136**B864, (1964).MathSciNetADSCrossRefGoogle Scholar - [4]R. G. Parr and C. Y. Yang,
*Density Functional Theory of Moms and Molecules*( Oxford University Press, Oxford, 1989 ).Google Scholar - [5]R. M. Dreitzler and E. K. U. Gross,
*Density Functional Theory*(Springer-Verlag, Berlin, New York, 1990 ).Google Scholar - [6]W. Kohn and L. J. Sham, Phys. Rev.
**140**, Al 133 (1965).Google Scholar - [7]V. L. Moruzzi, J. F. Janak, and A. R. Williams,
*Calculated Electronic Properties of Metals*, (Pergamon, 1978 ).Google Scholar - [8]J. S. Faulkner, in
*Progress in Materials Science*,edited by J. W. Christian, P. Haasen, and**T. B.**Massalsky (Pergamon Press, New York, 1982), Nos. 1 and 2.Google Scholar - [9]A. Gonis, Theoretical Materials Science: Tracing the Electronic Origins of Materials Behavior ( The Materials Research Society, Warrendale, PA, 2000 ).Google Scholar
- [10]E. K. U. Gross and E. Runge,
*Vielteilchentheorie*, ( Teubner Texte, Stuttgart, 1986 ).Google Scholar - [11]T. Kato, T. Kobayashi, and M. Namiki,
*Supplement of the Progress of Theoretical Physics*, No.**15**, (Phys. Soc. Japan, 1960 ), p. 3.Google Scholar - [12]Alexander L. Fetter and John Dirk Walecka,
*Quantum Theory of Many-Particle Systems*, (McGraw-Hill, Inc., New York, NY, 1971 ).Google Scholar - [13]G. Treglia, F. Ducastelle, and D. Spanjaard, J. Physique
**41**, 281 (1980).CrossRefGoogle Scholar - [14]Thomas Muir,
*A treatise on the Theory of Determinants*, (Dover, New York, 1960 ). Laplace’s theorem can be stated as follows: If any m rows of a determinant be selected and every possible minor of the mth order be formed from them, and if each be multiplied by its complimentary and the sign + or - be affixed to the product according as the sum of the numbers indicating the rows and columns from which the minor is formed be even or odd, the aggregate of the products thus obtained is equal to the original determinant.Google Scholar - [15]D. M. Ceperley and B. J. Alder, Phys. Rev. Lett.
**45**, 566 (1980).ADSCrossRefGoogle Scholar - [16]P. Gori-Giorgi, F. Sacchetti, and G.B. Bachelet, Phys. Rev. B 61, 7353 (2000), and private communication.Google Scholar