Abstract
We apply the local-scaling tranformation (LST) method to core-valence split model wave-functions (CVS-MWF) for open-shell atoms described by the LS coupling scheme. We derive an explicit form for the total energy in terms of single-particle, repulsion and exchange functionals of the LST scalar fimction f(r), and write the corresponding Euler—Lagrange integro-differential equation, which involves derivatives of f(r) up to the fourth order. Solving numerically this equation would yield the density ρLS(r) and energy E ls within the orbit described by the CVS-MWF. A formal illustration is given with the lithium atom.
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References
G. G. Hall: Proc. Roy. Soc. (London) 75, 575 (1960).
M. G. T. Hoor: Int. J. Quantum Chem. 33, 563 (1968).
N. M. Witriol: Int. J. Quantum Chem. S 6, 145 (1972).
K. B. Wolf: Rev. Mex. Fis. 22, 45 (1973).
B. I. Zhilinsky and N. F. Stepanov: Teor. Mat. Fiz. 15, 146 (1973).
S. T. Epstein: The Variational Method in Quantum Chemistry, Academic Press, New York (1974).
F. M. Fernandez and E. A. Castro: Rev. Braz. Fiz. 11, 145 (1981).
D. I. Blokhintsev: Zh. Exp. Teor. Fiz. 9, 1166 (1939).
W. Macke: Phys. Rev. 100, 992 (1955).
W. Macke and P. Rennert: Ann. Phys. (Leipzig) 22, 18 (1958).
N. H. March and W. H. Young: Proc. Roy. Soc. (London) 72, 182 (1958).
J. R. Percus: Int. J. Quantum Chem. 13, 89 (1978).
P. W. Payne: Proc. Nat. Acad. Sci. (USA) 77, 6293 (1980).
H. K. H. Siedentorp and A. M. K. Muller: Phys. Lett. A 81, 5 (1981).
V. Yu. Kolmanovich and I. M. Reznik: Dokl. Acad. Nauk SSSR 258, 1100 (1981).
J. E. Harriman: Phys. Rev. A 24, 680 (1981). Phys. Rev. A 27, 632 (1983). Int. J. Quantum Chem. 83, 6283 (1985).
G. Zumbach and K. Maschke: Phys. Rev. A 28, 544 (1983). Erratum A 29, 1585 (1984).
E. V. Luderaa: J. Chem. Phys. 79, 6174 (1983).
I. Zh. Petkov and M. V. Stoitsov: Teor. Mat. Fiz. 55, 407 (1983). I. Zh. Petkov, M. V. Stoitsov and E. S. Kryachko: Ina. J. Quantum Chem. 29, 149 (1986).
I. Zh. Petkov and M. V. Stoitsov: Nuclear Density Functional Theory, Clarendon, Oxford (1991).
E. S. Kryachko and E. V. Ludeña: Energy Density Functional Theory of Many-Electron Systems, Kluwer, Doredrecht (1989).
E. V. Ludeña, R. Lopez-Boada, J. E. Maldonado, E. S. Kryachko, T. Koga and J. Hinze: Int. J. Quantum Chem. 56, 285 (1995).
L. S. Georgiev: Diploma thesis, Sofia (1994).
I. I. Sobelman: Introduction to the Theory of Atomic Spectra (in Russian), Fizmatgiz, Moscow (1963).
L. C. Biedenharn and J. D. Louck: Angular Momentum in Quantum Physics,Addison-Wesley, Boston (1981).
R. Karazia, Y. Vizbaraite, Z. Rudzias and A. Yucis: Tables for the Calculation of the Matrix Elements of Atomic Quantities (in Russian), Nauka, Moscos (1986).
M. Abramowitz and I. Stegun: Handbook of Mathematical Functions,National Bureau of Standards, Washigton (1964).
E. S. Kryachko, E. V. Ludeña and T. Koga: in METECC-89B, E. Clementi (ed.), Cagliari (1993).
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Georgiev, L.S., Delchev, Y.I., Pavlov, R.L., Maruani, J. (1997). Core-Valence Separation for an Open-Shell Atom in the LST-DFT. In: McWeeny, R., Maruani, J., Smeyers, Y.G., Wilson, S. (eds) Quantum Systems in Chemistry and Physics. Trends in Methods and Applications. Topics in Molecular Organization and Engineering, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4894-8_17
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DOI: https://doi.org/10.1007/978-94-011-4894-8_17
Publisher Name: Springer, Dordrecht
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