Density functional theory
DOI: 10.1063/1.2914933
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.
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/PRBMDO10. 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.
