Wannier Function Localization Using Bloch Intrinsic Atomic Orbitals Article Swipe
Andrew Zhu
,
David P. Tew
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.4c04555
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.4c04555
We extend the intrinsic atomic orbital (IAO) method for the localization of molecular orbitals to calculate well-localized generalized Wannier functions in crystals in the spirit of the Pipek-Mezey method. We furthermore present a one-shot diabatic Wannierization procedure that aligns the phases of the Bloch functions, providing immediate Wannier localization, which serves as an excellent initial guess for optimization. We test our Wannier localization implementation on a number of solid-state systems, highlighting the effectiveness of the diabatic preparation, especially for localizing core bands. Partial charges of Wannier functions generated using Bloch IAOs align well with chemical intuition, which we demonstrate through the example of the adsorption of CO on a MgO surface.
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- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpca.4c04555
- OA Status
- hybrid
- Cited By
- 6
- References
- 66
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https://openalex.org/W4402651022Canonical identifier for this work in OpenAlex
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https://doi.org/10.1021/acs.jpca.4c04555Digital Object Identifier
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Wannier Function Localization Using Bloch Intrinsic Atomic OrbitalsWork title
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articleOpenAlex work type
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enPrimary language
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2024Year of publication
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2024-09-19Full publication date if available
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Andrew Zhu, David P. TewList of authors in order
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https://doi.org/10.1021/acs.jpca.4c04555Publisher landing page
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hybridOpen access status per OpenAlex
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https://doi.org/10.1021/acs.jpca.4c04555Direct OA link when available
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Wannier function, Atomic orbital, Physics, Function (biology), Quantum mechanics, Condensed matter physics, Electron, Biology, Evolutionary biologyTop concepts (fields/topics) attached by OpenAlex
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6Total citation count in OpenAlex
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2025: 5, 2024: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.surface. | 110 |
| abstract_inverted_index.systems, | 69 |
| abstract_inverted_index.calculate | 15 |
| abstract_inverted_index.excellent | 53 |
| abstract_inverted_index.functions | 19, 86 |
| abstract_inverted_index.generated | 87 |
| abstract_inverted_index.immediate | 46 |
| abstract_inverted_index.intrinsic | 3 |
| abstract_inverted_index.molecular | 12 |
| abstract_inverted_index.procedure | 36 |
| abstract_inverted_index.providing | 45 |
| abstract_inverted_index.adsorption | 104 |
| abstract_inverted_index.especially | 77 |
| abstract_inverted_index.functions, | 44 |
| abstract_inverted_index.intuition, | 95 |
| abstract_inverted_index.localizing | 79 |
| abstract_inverted_index.Pipek-Mezey | 27 |
| abstract_inverted_index.demonstrate | 98 |
| abstract_inverted_index.furthermore | 30 |
| abstract_inverted_index.generalized | 17 |
| abstract_inverted_index.solid-state | 68 |
| abstract_inverted_index.highlighting | 70 |
| abstract_inverted_index.localization | 10, 62 |
| abstract_inverted_index.preparation, | 76 |
| abstract_inverted_index.effectiveness | 72 |
| abstract_inverted_index.localization, | 48 |
| abstract_inverted_index.optimization. | 57 |
| abstract_inverted_index.Wannierization | 35 |
| abstract_inverted_index.implementation | 63 |
| abstract_inverted_index.well-localized | 16 |
| cited_by_percentile_year.max | 98 |
| cited_by_percentile_year.min | 90 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 2 |
| citation_normalized_percentile.value | 0.90953701 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |