6533b7cefe1ef96bd12570c0
RESEARCH PRODUCT
Density-Functional Theory on Graphs
Markus PenzRobert Van Leeuwensubject
Chemical Physics (physics.chem-ph)Quantum PhysicstiheysfunktionaaliteoriaGeneral Physics and AstronomyFOS: Physical sciences02 engineering and technologyMathematical Physics (math-ph)021001 nanoscience & nanotechnology01 natural sciencesPhysics - Chemical Physics0103 physical scienceskvanttimekaniikkaPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyQuantum Physics (quant-ph)Mathematical Physicsdescription
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg–Kohn theorem is found void, in general, while many insights into the topological structure of the density-potential mapping can be won. We give precise conditions for a ground state to be uniquely v-representable and are able to prove that this property holds for almost all densities. A set of examples illustrates the theory and demonstrates the non-convexity of the pure-state constrained-search functional. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-01-01 |