Density-Functional Theory on Graphs
- URL: http://arxiv.org/abs/2106.15370v2
- Date: Tue, 11 Jan 2022 20:38:17 GMT
- Title: Density-Functional Theory on Graphs
- Authors: Markus Penz, Robert van Leeuwen
- Abstract summary: The principles of density-functional theory are studied for finite lattice systems represented by graphs.
Surprisingly, the fundamental Hohenberg-Kohn is found void in general.
- Score: 0.0
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: 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.
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