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Atomic shell structure in Hartree theory
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DOI：10.1063/1.1360202.png)
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In this paper we show that atomic shell structure is exhibited throughout the periodic table, and accurate core-valence separations thereby obtained, via the radial probability density determined from the uncorrelated wave functions of Hartree theory. Further, essentially equivalent results are obtained via Hartree-theory-level quantal density functional theory in an approximation in which the correlation contributions to the kinetic energy are also neglected. Thus, accurate atomic shell structure can be obtained solely via electrostatic fields determined from charge distributions that are derived from wave functions which neither obey the Pauli exclusion principle nor incorporate Coulomb correlations. (C) 2001 American Institute of Physics.
Keyword:
DENSITY-FUNCTIONAL THEORY
KOHN-SHAM THEORY
ELECTRON CORRELATION
WAVE MECHANICS
CHARGE-DENSITY
IONS
EXCHANGE
FIELD
FOCK
REPRESENTATION
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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