LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 Set

[2608.27643] LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 Set Skip to main content Search Submit Donate Log in Condensed Matter > Materials Science arXiv:2608.27643 (cond-mat) [Submitted on 27 Aug 2026] Title: LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 Set Authors: Dongming Li , Niamh Matthews , Qingchuan Sang , Eric Polizzi View PDF HTML (experimental) Abstract: The LDA-1/2 method provides an efficient correction to semilocal density functional theory for improving ionization energies and band gaps, yet its application to molecular systems has remained limited. In this work, we present an all-electron finite-element implementation of LDA-1/2 within the NESSIE electronic-structure framework and apply it to the GW100 molecular benchmark set with systematically controllable numerical accuracy. The self-energy correction is constructed explicitly from neutral and half-ionized calculations for each molecule, avoiding the use of precomputed atomic correction potentials. The real-space finite-element formulation enables systematic convergence with respect to the discretization and provides a controlled assessment of LDA-1/2 performance. For the GW100 set, the present implementation yields a mean absolute error of 0.472 eV and a root-mean-square error of 0.645 eV relative to CCSD(T) reference ionization energies, substantially improving upon conventional LDA and the previously reported LAPW implementation of LDA-1/2, while achieving accuracy comparable to G0W0@PBE. Convergence tests show that third-order finite elements are sufficient to reach or approach chemical accuracy relative to higher-order calculations for the representative systems considered. The resulting corrected Hamiltonian also improves several lower lying valence states relative to LDA, although the improvement becomes less systematic away from the HOMO. This work provides accurate LDA-1/2 benchmark data for molecular systems and establishes a rigorous finite-element foundation for future molecular GW calculations. Subjects: Materials Science (cond-mat.mtrl-sci) ; Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph) Cite as: arXiv:2608.27643 [cond-mat.mtrl-sci] (or arXiv:2608.27643v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2608.27643 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Eric Polizzi [ view email ] [v1] Thu, 27 Aug 2026 19:31:19 UTC (183 KB) Full-text links: Access Paper: View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-08 Change to browse by: cond-mat physics physics.chem-ph physics.comp-ph References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation 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? ) 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? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) 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? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab)

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