Abstract
In Kohn-Sham density functional theory, equations for the occupied orbital functions of a model state can be derived by minimizing the exact ground-state energy functional of Hohenberg and Kohn. It has been assumed for some time that the effective potentials in exact Kohn-Sham equations are equivalent to local potential functions. Specializing this theory to the exchange-only problem in a Hartree-Fock model, for which exact solutions are known, this assumption is tested in a situation relevant to real atoms. It is shown that the assumption fails.
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References
Hohenberg, P. and Kohn, W. (1964) Inhomogeneous electron gas, Phys. Rev. 136, B864–B871.
Kohn, W. and Sham, L.J. (1965) Self consistent equations including exchange and correlation effects, Phys. Rev. 140, A1133–A1138.
March, N.H. (1957) The Thomas-Fermi approximation in quantum mechanics, Adv. Phys. 6, 1–101.
Nesbet, R.K. (1998) Kinetic energy in density-functional theory, Phys. Rev. A 58. R12–R15.
Nesbet, R.K. (1999) Exchange and correlation energy in density functional theory, Int. J. Quantum Chem., in press.
Payne, P.W. (1979) Density functionals in unrestricted Hartree-Fock theory, J. Chem. Phys. 71, 490–496.
Aashamar, K., Luke, T.M. and Talman, J.D. (1978) Optimized central potentials for atomic ground-state wavefunctions, At. Data Nucl. Data Tables 22, 443–472.
Engel, E. and Vosko, S.H. (1993) Accurate optimized-potential-model solutions for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized-gradient expansions, Phys. Rev. A 47, 2800–2811.
Görling, A. and Ernzerhof, M. (1995) Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density, Phys. Rev. A 51, 4501–4513.
Dickey, S.B. (1984) Comment on ‘Electron removal energies in Kohn-Sham density-functional theory’, Phys. Rev. B 30, 3523.
Froese Fischer, C. (1977) The Hartree-Fock Method for Atoms, Wiley, New York.
Nesbet, R.K. and Colle, R. (1999) Tests of the locality of exact Kohn-Sham exchange potentials, Phys. Rev. A, submitted.
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© 2001 Kluwer Academic Publishers
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Nesbet, R.K., Colle, R. (2001). Are Exact Kohn-Sham Potentials Equivalent to Local Functions?. In: New Trends in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 6. Springer, Dordrecht. https://doi.org/10.1007/0-306-46951-0_1
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DOI: https://doi.org/10.1007/0-306-46951-0_1
Publisher Name: Springer, Dordrecht
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