Density-Functional Theory on Graphs
Quantum Physics
2022-01-13 v2 Mathematical Physics
math.MP
Chemical Physics
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.
Cite
@article{arxiv.2106.15370,
title = {Density-Functional Theory on Graphs},
author = {Markus Penz and Robert van Leeuwen},
journal= {arXiv preprint arXiv:2106.15370},
year = {2022}
}