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
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
Contributing organizations
Related projects
- New approaches to quantum many-body theory
- Van Leeuwen, Robertus
- Research Council of Finland
Ministry reporting: Yes
Reporting Year: 2021
JUFO rating: 1