Momentum density and its Fourier transform : relation to the first-order density matrix and some scaling propertiesMomentum density and its Fourier transform : relation to the first-order density matrix and some scaling properties
Faculty of Sciences. Physics

Department of Physics

article

2001Lancaster, Pa, 2001

Physics

Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015

64(2001):4, p. 1-6

1094-1622

1050-2947

1050-2947

042509

E-only publicatie

English (eng)

University of Antwerp

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).

https://repository.uantwerpen.be/docman/irua/97d26e/6045.pdf

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