Geometry of Generalized Density Functional Theories

Quantum Physics arXiv:2511.14822 (quant-ph) [Submitted on 18 Nov 2025] Title:Geometry of Generalized Density Functional Theories Authors:Chih-Chun Wang View a PDF of the paper titled Geometry of Generalized Density Functional Theories, by Chih-Chun Wang View PDF HTML (experimental) Abstract:Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed to be better suited for strongly correlated systems, we construct a mathematical framework generalizing all ground state functional theories, which in particular applies to fermionic, bosonic, and spin systems. We show that within the special class of such functional theories where the space of external potentials forms the Lie algebra of a compact Lie group, the $N$-representability problem is readily solved by applying techniques from the study of momentum maps in symplectic geometry, an approach complementary to Klyachko's famous solution to the quantum marginal problem. The ``boundary force'', a diverging repulsive force from the boundary of the functional's domain observed in previous works but only qualitatively understood in isolated systems, is studied quantitatively and extensively in our work. Specifically, we present a formula capturing the exact behavior of the functional close to the boundary. In the case where the Lie algebra is abelian, a completely rigorous proof of the boundary force formula based on Levy-Lieb constrained search is given. Our formula is a first step towards developing more accurate functional approximations, with the potential of improving current RDMFT approximate functionals such as the Piris natural orbital functionals (NOFs). All key concepts and ideas of our work are demonstrated in translation invariant bosonic lattice systems. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2511.14822 [quant-ph] (or arXiv:2511.14822v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2511.14822 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Chih-Chun Wang [view email] [v1] Tue, 18 Nov 2025 15:40:25 UTC (11,893 KB) Full-text links: Access Paper: View a PDF of the paper titled Geometry of Generalized Density Functional Theories, by Chih-Chun WangView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2025-11 References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)