What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
作者： Ralf Stowasser , Roald Hoffmann
DOI: 10.1021/JA9826892
关键词:
摘要: … For the Kohn−Sham eigenvalues we find an approximately linear dependency of |ε i KS − ε i HF | vs ε i HF (≈−IP) for the occupied as well as for the unoccupied orbital eigenvalues. We …
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roaldhoffmann.com 参考文章(36)
Theory of the inhomogeneous electron gas Plenum Press. ,(1983) , 10.1007/978-1-4899-0415-7
E.J. Baerends, P. Ros, Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials Chemical Physics. ,vol. 8, pp. 412- 418 ,(1975) , 10.1016/0301-0104(75)80152-2
S. B. Trickey, Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues. Physical Review Letters. ,vol. 56, pp. 881- 881 ,(1986) , 10.1103/PHYSREVLETT.56.881
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
Tobias Grabo, E.K.U. Gross, Density-functional theory using an optimized exchange-correlation potential Chemical Physics Letters. ,vol. 240, pp. 141- 150 ,(1995) , 10.1016/0009-2614(95)00500-4
Jiqiang Chen, J. B. Krieger, Yan Li, G. J. Iafrate, Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems. Physical Review A. ,vol. 54, pp. 3939- 3947 ,(1996) , 10.1103/PHYSREVA.54.3939
Roger L. DeKock, Evert Jan Baerends, Rudy Hengelmolen, The nature of the LUMO in Fe2(CO)6S2 and the bonding in Fe2(CO)6S22 Organometallics. ,vol. 3, pp. 289- 292 ,(1984) , 10.1021/OM00080A022
R. van Leeuwen, E. J. Baerends, Exchange-correlation potential with correct asymptotic behavior Physical Review A. ,vol. 49, pp. 2421- 2431 ,(1994) , 10.1103/PHYSREVA.49.2421
Andrew L. Sargent, Emily P. Titus, C−S and C−H Bond Activation of Thiophene by Cp*Rh(PMe3): A DFT Theoretical Investigation Organometallics. ,vol. 17, pp. 65- 77 ,(1998) , 10.1021/OM970585E
Jeffrey B. Johnson, W. G. Klemperer, A molecular orbital analysis of electronic structure and bonding in chromium hexacarbonyl Journal of the American Chemical Society. ,vol. 99, pp. 7132- 7137 ,(1977) , 10.1021/JA00464A006