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Standard approximations for the exchange–correlation functional in Kohn–Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly correlated electronic systems. Partition-DFT (PDFT) is a formally exact reformulation of KS-DFT in which the ground-state density and energy of a system are obtained through self-consistent calculations on isolated fragments, with a partition energy representing inter-fragment interactions. Here, we show how typical errors of the local density approximation (LDA) in KS-DFT can be largely suppressed through a simple approximation, the multi-fragment overlap approximation (MFOA), for the partition energy in PDFT. Our method is illustrated on simple models of one-dimensional strongly correlated linear hydrogen chains. The MFOA, when used in combination with the LDA for the fragments, improves LDA dissociation curves of hydrogen chains and produces results that are comparable to those of spin-unrestricted LDA, but without breaking the spin symmetry. MFOA also induces a correction to the LDA electron density that partially captures the correct density dimerization in strongly correlated hydrogen chains. Moreover, with an additional correction to the partition energy that is specific to the one-dimensional LDA, the approximation is shown to produce dissociation energies in quantitative agreement with calculations based on the density matrix renormalization group method.
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This content will become publicly available on January 27, 2026
A stability inequality for planar lens partition
Recently it has been shown that the unique local perimeter minimizing partitioning of the plane into three regions, where one region has finite area and the other two have infinite measure, is given by the so-called standard lens partition. Here we prove a sharp stability inequality for the standard lens, hence strengthening the local minimality of the lens partition in a quantitative form. As an application of this stability result we consider a nonlocal perturbation of an isoperimetric problem.
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- Award ID(s):
- 2306962
- PAR ID:
- 10584653
- Publisher / Repository:
- Cambridge University Press
- Date Published:
- Journal Name:
- Proceedings of the Royal Society of Edinburgh: Section A Mathematics
- ISSN:
- 0308-2105
- Page Range / eLocation ID:
- 1 to 34
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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