Nonuniqueness of algebraic first-order density-matrix functionals
نویسندگان
چکیده
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.
منابع مشابه
Reply to Comment on “Nonuniqueness of algebraic first-order density-matrix functionals”[Phys. Rev. A 92, 012520 (2015)]
It is shown that symmetry considerations do not alter the conclusions of the original paper, that there exists an example of an electronic system for which at several geometries the one-matrix eigenvalues are identical, but the two-matrix spectrum is not. It is still therefore the case that JK and related functionals that depend on the one-matrix eigenvalues to model the two-matrix can not be m...
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تاریخ انتشار 2015