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Half‐Space Jellium and Its Natural Occupation Numbers: Generalized Neutrality Sum Rule and Correlation Entropy
Author(s) -
Ziesche P.,
Gersdorf P.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221980210
Subject(s) - jellium , sum rule in quantum mechanics , entropy (arrow of time) , kinetic energy , position and momentum space , density matrix , mathematics , physics , quantum mechanics , statistical physics , electron , quantum , quantum chromodynamics
A conceptional analysis of half‐space jellium in terms of its oneparticle density matrix (diagonalized by natural orbitals and natural occupation numbers as eigenfunctions and eigenvalues) is presented. This allows to apply the concept of correlation entropy as a measure of correlation strength. Exact expressions for the electron density, the kinetic energy density, and the correlation entropy density are given. A generalized Sugiyama‐Langreth neutrality sum rule for the phases which describe the bulk asymptotics of the natural orbitals is derived. Kinetic surface energy and correlation surface entropy depend on these phases and on the bulk momentum distribution of the uniform electron gas.