Exact relation between density-matrix and density-functional theory forKplusLclosed shells in a bare Coulomb field
- 1 November 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 38 (10) , 5002-5006
- https://doi.org/10.1103/physreva.38.5002
Abstract
The explicit form of the first-order density matrix ρ,) for independent electrons moving in a bare Coulomb field is first set up for the case of K plus L closed shells. The density matrix has a simple separable form in terms of the variables + and ‖ ‖, a property exclusive to the Coulomb potential. Also, the off-diagonal dependence is simply quadratic in ‖ ‖. These two properties allow ρ,) to be written solely in terms of electron and kinetic energy densities. Other implications for density-functional theory are briefly referred to.
Keywords
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