Abstract
The unsolved problem of determining which densities are ground state densities of an interacting electron system in some external potential is important to the foundations of density functional theory. A coarse-grained version of this ensemble V-representability problem is shown to be thoroughly tractable. Averaging the density of an interacting electron system over the cells of a regular partition of space produces a coarse-grained density. It is proved that every strictly positive coarse-grained density is coarse-grained ensemble V representable: there is a unique potential, constant over each cell of the partition, which has a ground state with the prescribed coarse-grained density. For a system confined to a box, the (coarse-grained) Lieb [Int. J. Quantum Chem. 24, 243 (1983)] functional is also shown to be Gâteaux differentiable. All results extend to open systems.
Original language | English (US) |
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Article number | 074114 |
Journal | Journal of Chemical Physics |
Volume | 125 |
Issue number | 7 |
DOIs | |
State | Published - 2006 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry