Momentum-space properties from coordinate-space electron density
- Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)
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. A numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be, and Ne in their ground state and for 1s{sup 1} 2s{sup 1} singlet electronic excited state for helium by calculating the Compton profiles and the <p{sup n}> expectation values derived from given coordinate-space electron densities.
- OSTI ID:
- 20722245
- Journal Information:
- Journal of Chemical Physics, Vol. 122, Issue 20; Other Information: DOI: 10.1063/1.1904588; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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