Quantum-Information Measure of Electron Localization
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866914613892743168 |
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| author | Pittalis, Stefano Troiani, Filippo Angeli, Celestino D'Amico, Irene Gould, Tim |
| author_facet | Pittalis, Stefano Troiani, Filippo Angeli, Celestino D'Amico, Irene Gould, Tim |
| contents | Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely used to visualize electron organization in molecules and materials, and it remains a central ingredient in modern density-functional approximations. Yet its formulation retains highly empirical elements. Here we introduce a quantum-information measure of electron localization derived from the concurrence of a correlated two-spin mixed state. This construction yields a genuine two-point localization indicator grounded in quantum-information theory, avoiding the heuristic normalization and chosen nonlinear remapping of the ELF. We show that atomic shells, covalent and ionic bonds, lone pairs, molecular dissociation, and charge-transfer processes are captured. The method is straightforward to evaluate numerically. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_01688 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Quantum-Information Measure of Electron Localization Pittalis, Stefano Troiani, Filippo Angeli, Celestino D'Amico, Irene Gould, Tim Materials Science Strongly Correlated Electrons Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely used to visualize electron organization in molecules and materials, and it remains a central ingredient in modern density-functional approximations. Yet its formulation retains highly empirical elements. Here we introduce a quantum-information measure of electron localization derived from the concurrence of a correlated two-spin mixed state. This construction yields a genuine two-point localization indicator grounded in quantum-information theory, avoiding the heuristic normalization and chosen nonlinear remapping of the ELF. We show that atomic shells, covalent and ionic bonds, lone pairs, molecular dissociation, and charge-transfer processes are captured. The method is straightforward to evaluate numerically. |
| title | Quantum-Information Measure of Electron Localization |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2604.01688 |