ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Earlier work on the Pauli potential VPauli, which allows the square root of the electron density to be calculated directly from a Schrödinger equation, is generalized from two-level (radial) systems such as the Be atom to the n-level case in one dimension. This is achieved using hyperspherical functions, in terms of which the first- and second-order density matrices are expressed. It is confirmed that VPauli can be constructed from the ground-state density ρ (x) and its first two derivatives, plus the functional derivative of the single-particle kinetic energy with respect to ρ. Finally, contact is made with the Harriman construction, but now using approximate one-body orbitals.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560360606
