Density functional theory

FEB 01, 1982

A scheme for incorporating electron density distributions into calculations on many‐particle systems yields good predictions of quantities such as binding energy in molecules and phonon spectra in solids.

DOI: 10.1063/1.2914933

Michael Schlüter

Lu Jeu Sham

What are the energies and wavefunctions of electrons under the influence of nuclei as well as other electrons? If we could solve this general theoretical problem, we would gain a fundamental understanding of a healthy chunk of atomic, molecular and solid‐state physics.

This article is only available in PDF format

References

1. J. C. Phillips, L. Kleinman, Phys. Rev. 116, 287 (1959).https://doi.org/PHRVAO
2. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964).https://doi.org/PHRVAO
3. W. Kohn, L. J. Sham, Phys. Rev. 140, A1133 (1965).https://doi.org/PHRVAO
4. N. D. Mermin, Phys. Rev. 137A, 1441 (1965).
5. M. T. Yin, M. L. Cohen, Phys. Rev. Lett. 45, 1004 (1980).https://doi.org/PRLTAO
6. M. L. Cohen, PHYSICS TODAY, July 1979, page 40.
7. K. Johnson, J. C. Slater, PHYSICS TODAY, Oct. 1974, page 34.
8. V. L. Moruzzi, J. F. Janak, A. R. Williams, Calculated Electronic Properties of Metals, Pergamon, New York (1978).
9. G. B. Bachelet, G. A. Baraff, M. Schlüter, Phys. Rev. B 24, 4736 (1981); https://doi.org/PRBMDO
G. B. Bachelet, H. Greenside, G. A. Baraff, M. Schlüter, Phys. Rev. B 24, 4745 (1981).https://doi.org/PRBMDO
10. D. R. Hamann, Phys. Rev. Lett. 46, 1227 (1981).https://doi.org/PRLTAO
11. P. Kelly, O. K. Andersen, T. M. Rice, to be published in Phys. Rev.

More about the Authors

Michael Schlüter. Bell Laboratories, Murray Hill, New Jersey.

Lu Jeu Sham. University of California, San Diego.