Electron densities in momentum and position spaces. II. Application of density mapping to the helium ground state
- Department of Applied Chemistry and Department of Applied Science for Energy, Muroran Institute of Technology, Muroran, Hokkaido 050, Japan (JP)
- Institute for Theoretical Physics, Academy of Sciences of the Ukranian Soviet Socialist Republic, Kiev 252 130, U.S.S.R.
The recently proposed method of density mapping between momentum and position spaces is applied to the ground state of the helium atom. The Kellner densities and wave functions are used as reference, and the Eckart densities {gamma}({bold p}) and {rho}({bold r}) are employed as test densities keeping their parent wave functions in blind. From the momentum density {gamma}({bold p}), the corresponding position density {rho}{sub {gamma}}({bold r}) and the position moments {l angle}{ital r}{sup {ital n}}{r angle}{sub {gamma}} ({minus}2{le}{ital n}{le}4) are generated within a few percent error. The inverse procedure generates the momentum density {gamma}{sub {rho}}({bold p}) and the momentum moments {l angle}{ital p}{sup {ital n}}{r angle}{sub {rho}} ({minus}2{le}{ital n}{le}4) from the position density {rho}({bold r}) with a better accuracy. Density-functional calculations are performed in a simplified manner and the energies close to the Hartree--Fock limit value are obtained.
- OSTI ID:
- 5474667
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 91:8; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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