Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues.
作者： S. B. Trickey
DOI: 10.1103/PHYSREVLETT.56.881
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摘要: Methode de calcul corrections aux valeurs propres l'approximation densite spin locale permettant d'obtenir une meilleure approximation des potentiels d'ionisation, en accord acceptable avec les calculees au moyen d'autointeraction. R1sultats numeriques (potentiels d'ionisation atomes a Z compris entre 1 et 36 niveaux occupes Li, C, Ar Ti)
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sci-hub.se 参考文章(18)
W. Kohn, L. J. Sham, Quantum Density Oscillations in an Inhomogeneous Electron Gas Physical Review. ,vol. 137, pp. A1697- A1705 ,(1965) , 10.1103/PHYSREV.137.A1697
S. B. Trickey, A. K. Ray, J. P. Worth, Adequacy of Local‐Exchange Excitation Hamiltonias in Insulators Physica Status Solidi B-basic Solid State Physics. ,vol. 106, pp. 613- 620 ,(1981) , 10.1002/PSSB.2221060226
J. P. Perdew, Alex Zunger, Self-interaction correction to density-functional approximations for many-electron systems Physical Review B. ,vol. 23, pp. 5048- 5079 ,(1981) , 10.1103/PHYSREVB.23.5048
John P. Perdew, Mel Levy, Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Physical Review Letters. ,vol. 51, pp. 1884- 1887 ,(1983) , 10.1103/PHYSREVLETT.51.1884
L. J. Sham, M. Schlüter, Density-Functional Theory of the Energy Gap Physical Review Letters. ,vol. 51, pp. 1888- 1891 ,(1983) , 10.1103/PHYSREVLETT.51.1888
Mel Levy, John P. Perdew, Viraht Sahni, Exact differential equation for the density and ionization energy of a many-particle system Physical Review A. ,vol. 30, pp. 2745- 2748 ,(1984) , 10.1103/PHYSREVA.30.2745
C.-O. Almbladh, U. von Barth, Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Physical Review B. ,vol. 31, pp. 3231- 3244 ,(1985) , 10.1103/PHYSREVB.31.3231
Michael R. Norman, John P. Perdew, Simplified self-interaction correction applied to the energy bands of neon and sodium chloride Physical Review B. ,vol. 28, pp. 2135- 2139 ,(1983) , 10.1103/PHYSREVB.28.2135
Richard A. Heaton, Joseph G. Harrison, Chun C. Lin, Self-interaction correction for density-functional theory of electronic energy bands of solids Physical Review B. ,vol. 28, pp. 5992- 6007 ,(1983) , 10.1103/PHYSREVB.28.5992
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864