Abstract
By explicit construction of counterexamples having the same eigenvalue spectrum of one-matrix, but different two-matrix, we show that density-matrix functionals for the electronic energy that are based solely on the eigenvalues of the one-matrix cannot be unique in functional representation of the two-matrix. The one-to-many mapping may be understood either through the number of independent parameters or the contraction relation.
- Received 4 May 2015
DOI:https://doi.org/10.1103/PhysRevA.92.012520
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