Publication
Title
Momentum density and its Fourier transform : relation to the first-order density matrix and some scaling properties
Author
Abstract
 Density-functional theory requires knowledge of the kinetic-energy density t(r) in terms of the ground-state density rho (r). Of course, the direct route to total kinetic energy is from the momentum density n(p), which in turn is directly related by Fourier transform to the first-order density matrix gamma (r,r'). Here, an alternative route to calculate the total kinetic energy is explored, via the Fourier transform (n) over tilde (r) of the momentum density n (p). It is shown that (n) over tilde (r) is related to the density matrix gamma through its contracted form integral gamma (r'-r,r')dr'=(n) over tilde (r). As examples, bare Coulomb field and harmonic confinement for arbitrary numbers of closed shells are treated. Finally, a localized potential V(r) embedded in an initially uniform electron gas is considered, but now to low order in a perturbation series in V(r).
Language
English
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Publication
Lancaster, Pa : 2001
ISSN
1094-1622 [online]
1050-2947 [print]
Volume/pages
64:4(2001), p. 1-6
Article Reference
042509
ISI
000171609900049
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address