Delocalization error poisons the density-functional many-body expansion

Broderick, Dustin R.; Herbert, John M.

doi:10.1039/D4SC05955G

Title: Delocalization error poisons the density-functional many-body expansion

Journal Article · 03 December 2024 · Chemical Science

DOI: https://doi.org/10.1039/D4SC05955G · OSTI ID:2477105

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Department of Chemistry & Biochemistry, The Ohio State University, 151 W. Woodruff Ave., Columbus, Ohio 43210, USA

Self-interaction error leads to runaway error accumulation when density functional theory is used in conjunction with the many-body expansion.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0008550

OSTI ID:: 2477105

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 47 Vol. 15; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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