P. Ziesche et P. Gersdorf, HALF-SPACE JELLIUM AND ITS NATURAL OCCUPATION NUMBERS - GENERALIZED NEUTRALITY SUM-RULE AND CORRELATION ENTROPY, Physica status solidi. b, Basic research, 198(2), 1996, pp. 645-651
A conceptional analysis of half-space jellium in terms of its one-part
icle density matrix (diagonalized by natural orbitals and natural occu
pation numbers as eigenfunctions and eigenvalues) is presented. This a
llows to apply the concept of correlation entropy as a measure of corr
elation strength. Exact expressions for the electron density, the kine
tic energy density, and the correlation entropy density are given. A g
eneralized Sugiyama-Langreth neutrality sum rule for the phases which
describe the bulk asymptotics of the natural orbitals is derived. Kine
tic surface energy and correlation surface entropy depend on these pha
ses and on the bulk momentum distribution of the uniform electron gas.