The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
作者： E. J. Baerends , O. V. Gritsenko , R. van Meer
DOI: 10.1039/C3CP52547C
关键词: Physics 、 Atomic orbital 、 Molecular orbital 、 Kohn–Sham equations 、 Ionization energy 、 Specific orbital energy 、 Non-bonding orbital 、 Quantum mechanics 、 Excited state 、 Atomic physics 、 Koopmans' theorem
摘要: … molecules: in the latter the optical gap and the fundamental gap are very different. We first consider the KS gap in relation to the optical gap. Why is the KS gap much smaller in this case…
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researchgate.net 参考文章(105)
O. V. Gritsenko, P. R. T. Schipper, E. J. Baerends, Exchange and correlation energy in density functional theory. Comparison of accurate DFT quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2. Journal of Chemical Physics. ,vol. 107, pp. 5007- 5015 ,(1997) , 10.1063/1.474864
Andreas G�rling, Exact exchange kernel for time‐dependent density‐functional theory International Journal of Quantum Chemistry. ,vol. 69, pp. 265- 277 ,(1998) , 10.1002/(SICI)1097-461X(1998)69:3<265::AID-QUA6>3.0.CO;2-T
Tamar Stein, Helen Eisenberg, Leeor Kronik, Roi Baer, Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Physical Review Letters. ,vol. 105, pp. 266802- ,(2010) , 10.1103/PHYSREVLETT.105.266802
T Koopmans, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms Physica D: Nonlinear Phenomena. ,vol. 1, pp. 104- 113 ,(1934) , 10.1016/S0031-8914(34)90011-2
J. Katriel, E. R. Davidson, Asymptotic behavior of atomic and molecular wave functions. Proceedings of the National Academy of Sciences of the United States of America. ,vol. 77, pp. 4403- 4406 ,(1980) , 10.1073/PNAS.77.8.4403
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
Andrew U. Hazi, Howard S. Taylor, Stabilization Method of Calculating Resonance Energies: Model Problem Physical Review A. ,vol. 1, pp. 1109- 1120 ,(1970) , 10.1103/PHYSREVA.1.1109
A. Seidl, A. Görling, P. Vogl, J. A. Majewski, M. Levy, Generalized Kohn-Sham schemes and the band-gap problem Physical Review B. ,vol. 53, pp. 3764- 3774 ,(1996) , 10.1103/PHYSREVB.53.3764
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, Jochen Autschbach, A revised electronic Hessian for approximate time-dependent density functional theory. Journal of Chemical Physics. ,vol. 129, pp. 184114- 184114 ,(2008) , 10.1063/1.3009622
O. V. Gritsenko, B. Braïda, E. J. Baerends, Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials The Journal of Chemical Physics. ,vol. 119, pp. 1937- 1950 ,(2003) , 10.1063/1.1582839