A1 Journal article (refereed)
Density-functional theory on graphs (2021)

Penz, M., & van Leeuwen, R. (2021). Density-functional theory on graphs. Journal of Chemical Physics, 155(24), Article 244111. https://doi.org/10.1063/5.0074249

JYU authors or editors

Van Leeuwen, Robertus

Publication details

All authors or editors: Penz, Markus; van Leeuwen, Robert

Journal or series: Journal of Chemical Physics

ISSN: 0021-9606

eISSN: 1089-7690

Publication year: 2021

Publication date: 28/12/2021

Volume: 155

Issue number: 24

Article number: 244111

Publisher: AIP Publishing

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1063/5.0074249

Publication open access: Not open

Publication channel open access:

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/79682

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.

Keywords: density functional theory; quantum mechanics

Fields of science: