Momentum space properties from coordinate space electron density

Details Momentum space properties from coordinate space electron density Momentum space properties from coordinate space electron density

2005-02-02

arxiv.org/abs/physics/0502010v1

Physics

Atomic Physics

4 pages, 1 figure

Scientific paper

10.1063/1.1904588

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum space properties, starting exclusively from the coordinate space electron density. Numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be and Ne and for $1s^1~2s^1$ singlet electronic excited state for Helium by calculating the Compton profiles and the $$ expectation values derived from given coordinate space electron densities.

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