Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham Orbitals Article Swipe
Xiaoying Dai
,
Liwei Zhang null
,
Aihui Zhou
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.4208/nmtma.oa-2022-0026
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.4208/nmtma.oa-2022-0026
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations.In this paper, we propose and analyze a class of iteration schemes for the discretized Kohn-Sham Density Functional Theory model, with which the iterative approximations are guaranteed to converge to the Kohn-Sham orbitals without any orthogonalization as long as the initial orbitals are orthogonal and the time step sizes are given properly.In addition, we present a feasible and efficient approach to get suitable time step sizes and report some numerical experiments to validate our theory.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.4208/nmtma.oa-2022-0026
- https://global-sci.org/intro/article_detail/auth/21341.html
- OA Status
- bronze
- Cited By
- 2
- References
- 42
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4320351602
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- OpenAlex ID
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https://openalex.org/W4320351602Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.4208/nmtma.oa-2022-0026Digital Object Identifier
- Title
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Convergent and Orthogonality Preserving Schemes for Approximating the Kohn-Sham OrbitalsWork title
- Type
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articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-01-12Full publication date if available
- Authors
-
Xiaoying Dai, Liwei Zhang null, Aihui ZhouList of authors in order
- Landing page
-
https://doi.org/10.4208/nmtma.oa-2022-0026Publisher landing page
- PDF URL
-
https://global-sci.org/intro/article_detail/auth/21341.htmlDirect link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
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bronzeOpen access status per OpenAlex
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https://global-sci.org/intro/article_detail/auth/21341.htmlDirect OA link when available
- Concepts
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Kohn–Sham equations, Atomic orbital, Orthogonality, Mathematics, Applied mathematics, Computational chemistry, Physics, Chemistry, Geometry, Quantum mechanics, Density functional theory, ElectronTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
2Total citation count in OpenAlex
- Citations by year (recent)
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2024: 1, 2023: 1Per-year citation counts (last 5 years)
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42Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| referenced_works | https://openalex.org/W6602400655, https://openalex.org/W6630262768, https://openalex.org/W6604318454, https://openalex.org/W6600753396, https://openalex.org/W2058398316, https://openalex.org/W3087025246, https://openalex.org/W2037963783, https://openalex.org/W2073829819, https://openalex.org/W2728023371, https://openalex.org/W2045512849, https://openalex.org/W4205293427, https://openalex.org/W2167657634, https://openalex.org/W3018009055, https://openalex.org/W2091127828, https://openalex.org/W4300109386, https://openalex.org/W2071750684, https://openalex.org/W2092344142, https://openalex.org/W2021326308, https://openalex.org/W578918596, https://openalex.org/W1852068959, https://openalex.org/W2089859140, https://openalex.org/W2230728100, https://openalex.org/W2144692620, https://openalex.org/W2102531437, https://openalex.org/W2963649064, https://openalex.org/W2948518813, https://openalex.org/W3192422698, https://openalex.org/W2964145861, https://openalex.org/W3107992684, https://openalex.org/W2038281434, https://openalex.org/W2057342157, https://openalex.org/W2963898876, https://openalex.org/W1544171083, https://openalex.org/W2956460414, https://openalex.org/W1923779967, https://openalex.org/W3133725437, https://openalex.org/W2950768258, https://openalex.org/W1497069881, https://openalex.org/W2964313803, https://openalex.org/W2013183108, https://openalex.org/W2030976617, https://openalex.org/W2063921288 |
| referenced_works_count | 42 |
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| sustainable_development_goals[0].display_name | Reduced inequalities |
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