Abstract
A universal energy functional which depends only on the charge density operator p and which approximates the Hartree-Fock energy expression, is advanced. This functional, whose construction is based on the use of Harriman's orbitals, goes beyond the usual plane-wave approximations. Closed analytic expressions for the kinetic and exchange energies, are presented
Preview
Unable to display preview. Download preview PDF.
References
L.H. Thomas, Proc. Cambridge Philos. Soc. 23, 542 (1927)
E. Fermi, Z. Phys. 48, 73 (1928)
P.A.M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930)
C.F.V. Weizsacker, Z. Phys. 96, 431 (1935)
E.H. Lieb, Rev. Mod. Phys. 53, 603 (1981)
P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964)
W. Kohn and L. Sham, Phys. Rev. A 140, 1133 (1965)
D.A. Kirzhnits, Zhur. Eksp. Teor. Fiz. 32, 115 (1957) [Sov. Phys. JETP 5, 64 (1957)]
C.H. Hodges, Can. J. Phys. 51, 1428 (1973)
Y. Tal and R.F.W. Bader, Int. J. Quantum Chem. Symp. 12, 153 (1978); see also L. Szasz and I. Berrios, Z. Naturforsch. A30, 1516 (1975)
S.B. Sears, R.G. Parr and V. Dinur, Israel J. Chem. 19, 165 (1980)
J.L. Gázquez and E.V. Luderaa, Chem. Phys. Lett. 83, 145 (1981)
E.V. Luderaa, J. Chem. Phys. 76, 3157 (1982)
E.V. Ludeña, Int. J. Quantum Chem. 23, 127 (1983)
G. Sperber, Int. J. Quantum Chem. 5, 177 (1971)
J.E. Harriman, Phys. Rev. A24, 680 (1981)
W. Macke, Phys. Rev. 100, 992 (1955); Ann. Physik. 17, 1 (1955)
T.L. Gilbert, Phys. Rev. B12, 2111 (1975)
E.H. Lieb, in Physics as Natural Philosophy: Essays in Honor of Lazlo Titza on his 75th Birthday, A. Shimony and H. Feshback, Eds., (M.I.T. Press, Cambridge, (1982) p. 141
E.V. Ludeña, “An Approximate Universal Functional in Density Functional Theory”, J. Chem. Phys. (to be published)
M.R. Nyden and R.G. Parr, J. Chem. Phys. 78, 4044 (1983); M.R. Nyden, J. Chem. Phys. 78, 4048 (1983)
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 1984 Springer-Verlag
About this paper
Cite this paper
Ludeña, E.V., de Química, C. (1984). Beyond the Thomas-Fermi-Weizsäcker-Dirac theory of electronic structure. In: Kümmel, H., Ristig, M.L. (eds) Recent Progress in Many-Body Theories. Lecture Notes in Physics, vol 198. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0037575
Download citation
DOI: https://doi.org/10.1007/BFb0037575
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-12924-0
Online ISBN: 978-3-540-38808-1
eBook Packages: Springer Book Archive