Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces Article Swipe
József Csóka
,
Bence Hégely
,
Péter R. Nagy
,
Mihály Kállay
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0194463
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0194463
The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In particular, it is shown that the projector employed does not appear in the Lagrangian, and the potential risk of numerical problems is avoided at the evaluation of the gradients. The efficient implementation of the analytic gradient theory is presented for approaches where hybrid DFT, second-order Møller–Plesset perturbation theory, or double hybrid DFT are embedded in lower-level DFT environments. To demonstrate the applicability of the method and to gain insight into its accuracy, it is applied to equilibrium geometry optimizations, transition state searches, and potential energy surface scans. Our results show that bond lengths and angles converge rapidly with the size of the embedded system. While providing structural parameters close to high-level quality for the embedded atoms, the embedding approach has the potential to relax the coordinates of the environment as well. Our demonstrations on a 171-atom zeolite and a 570-atom protein system show that the Huzinaga-equation-based embedding can accelerate (double) hybrid gradient computations by an order of magnitude with sufficient active regions and enables affordable force evaluations or geometry optimizations for molecules of hundreds of atoms.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0194463
- https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0194463/19847321/124113_1_5.0194463.pdf
- OA Status
- bronze
- Cited By
- 8
- References
- 87
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4393192762
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- OpenAlex ID
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https://openalex.org/W4393192762Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1063/5.0194463Digital Object Identifier
- Title
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Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forcesWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-03-26Full publication date if available
- Authors
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József Csóka, Bence Hégely, Péter R. Nagy, Mihály KállayList of authors in order
- Landing page
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https://doi.org/10.1063/5.0194463Publisher landing page
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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0194463/19847321/124113_1_5.0194463.pdfDirect link to full text PDF
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YesWhether a free full text is available
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bronzeOpen access status per OpenAlex
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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0194463/19847321/124113_1_5.0194463.pdfDirect OA link when available
- Concepts
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Embedding, Density functional theory, Computation, Perturbation theory (quantum mechanics), Atom (system on chip), Computer science, Statistical physics, Physics, Algorithm, Quantum mechanics, Artificial intelligence, Embedded systemTop concepts (fields/topics) attached by OpenAlex
- Cited by
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8Total citation count in OpenAlex
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2025: 7, 2024: 1Per-year citation counts (last 5 years)
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87Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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