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Some properties of the Lagrange multiplier μ in density functional theory (1982)

Nguyen-Dang, T. T. ; Bader, R. F. W. ; Essén, H.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 22 (1982), S. 1049-1058

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Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Some new properties of the Lagrange multiplier μ introduced through the normalization constraint on ρ in the variations of energy density functionals are determined. Through arguments concerning the homogeneity properties of these functionals with respect to μ, it is demonstrated that at the point of variation μ = μ0 = E0/N, where E0 is the ground state energy and N is the total particle number. It is also shown that the value of μ0 is independent of the normalization imposed on ρ. The interpretation of μ0 as a chemical potential is discussed in the light of these findings.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560220517

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