2006/08/21 by Paul E. Lammert · 2 citations
Chemical Engineering · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Surface Chemistry and Catalysis #cond-mat.other #math-ph #math.MP
paper · pdf · doi:10.1063/1.2336211
published as J. Chem. Phys. 125, 074114 (2006) · 10 pages, no figures, revtex4. J Chem Phys official version at http://link.aip.org/link/?jcp/125/074114
openalex publication_date 2006/08/21 · arxiv created 2007/02/13 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.