On the single-electron local kinetic energy

Science in China, Series B: Chemistry

Volumn 41, Issue 2, 1998, Pages 174-181

  Yang, Zhongzhi ^a   Wang, Yan Alexander ^b   Liu, Shu Bin ^b  

^a LIAONING NORMAL UNIVERSITY   (China)

^b University of North Carolina at Chapel Hill   (United States)

Author keywords

Density functional theory; Exact asymptotic behavior; Single electron Schr dinger local kinetic energy; Uniqueness

Indexed keywords

EID: 11644294296     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02877804     Document Type: Article

References (15)

1. Hohenberg, P., Kohn, W., Inhomogeneous electron gas, Phy. Rev., 1964, 136: B864.
2. Parr, R. G., Yang, W., Density-Functional Theory of Atoms and Molecules, New York: Oxford University Press, 1989.
3. Dreizler, R. M., Gross, E. K. U., Density-Functional Theory: An Approach to the Quantum Many-Body Problem, Berlin: Springer-Verlag, 1990.
4. Gazques, J. L., Robles, J., On the atomic energy functionals with Weizsacker correction, J. Chem. Phys., 1982, 76: 1467.
5. DePristo, A. E., Kress, J. D., Kinetic energy functionals via Padé approximations, Phys. Rev. A, 1986, 35: 438.
6. Lee, H., Lee, C., Parr, R. G., Conjoint gradient correction to the Hartree-Fock kinetic-and exchange-energy density functionals, Phys. Rev. A, 1991, 44: 768.
7. Ghosh, S. K., Berkowitz, M., Parr, R. G., Transcription of ground-state density functional theory into a local thermdynamics, Proc. Natl. Acad. Sci. USA, 1984, 81: 8028.
8. Yang, W., Gradient correction in Thomas-Fermi theory, Phys. Rev. A, 1986, 34: 4575.
9. Yang, W., Parr, R. G., Lee, C., Various functionals for the kinetic energy density of an atom or molecule, Phys. Rev. A, 1986, 34:4586
10. Holas, A., March, N. H., Exact asymptotic form of kinetic-energy density of an atom or a molecule at large distances from its centre, J. Mol. Structure (Theochem), 1995, 357: 193.
11. Goscinski, O., Lindner, P., Natural spin-orbitals and generalized overlap amplitudes, J. Math. Phys., 1970, 11: 1313.
12. Levine, I. N., Quantum Chemistry, 4th ed., Englewood Cliffs, New Jersey: Prentice Hall, 1991
13. Levy, M., Perdew, J. P., Sahni, V., Exact differential equation for the density and ionization energy in a many-particle system, Phys. Rev. A, 1984, 30: 2745.
14. Handy, N. C., Marron, M. T., Silverstone, H. J., Long-range behavior of Hartree-Fock orbitals, Phys. Rev., 1969, 180: 45.
15. Morrison, R. C., The extended Koopmans' theorem and its exactness, J. Chem. Phys., 1992, 96: 3718.