Collective natural orbital occupancies of harmonium

被引:14
作者
Cioslowski, J
Buchowiecki, M
机构
[1] Max Planck Inst Komplexer Syst, D-01187 Dresden, Germany
[2] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland
关键词
D O I
10.1063/1.1846655
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In the harmonium atom, the collective occupancies {n(l)} of natural orbitals with different angular momenta l can be rigorously studied for those values of the confinement strength omega that lead to ground-state wave functions with correlation factors given by polynomials of kth order. Analysis of two such cases, with omega equal to 1/2 (k=1) and 1/10 (k=2), uncovers some interesting properties of {n(l)}, which turn out to be given by rational functions of pi(1/2) with simple coefficients. In particular, contrary to naive expectations, the collective occupancies for l>2 actually decrease upon strengthening of correlation. The explicit formulas for l-matrices and {n(l)} can be readily utilized in testing, calibration, and benchmarking of approximate implementations of the density matrix functional theory (DMFT). (C) 2005 American Institute of Physics.
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页数:3
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