Abstract
Partition density-functional theory is a formally exact method for solving the ground-state electronic structure problem. It operates by dividing the system into noninteracting fragments along with a global effective potential, which, when solved to self-consistency, yields the exact energy and density (as the sum of the fragment densities) of the interacting system. A recent paper [Phys. Rev. A 86, 012504 (2012)] questions the uniqueness of the fragment occupations and fragment densities. We demonstrate that their analysis is incorrect. We describe some of the technical details of partition density-functional calculations and discuss the relationship to other embedding schemes.
- Received 25 June 2013
DOI:https://doi.org/10.1103/PhysRevA.89.026501
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