A static quantum embedding scheme based on coupled cluster theory Article Swipe
Avijit Shee
,
Fabian M. Faulstich
,
K. Birgitta Whaley
,
Lin Lin
,
Martin Head‐Gordon
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0214065
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0214065
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller–Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C–C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.
Related Topics
Concepts
Fragment (logic)
Coupled cluster
Embedding
Hilbert space
Basis set
Physics
Quantum
Cluster (spacecraft)
Fragment molecular orbital
Qubit
Quantum mechanics
Solver
Chemistry
Molecule
Statistical physics
Computational chemistry
Algorithm
Computer science
Molecular orbital
Mathematics
Mathematical optimization
Programming language
Artificial intelligence
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0214065
- OA Status
- gold
- Cited By
- 7
- References
- 82
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4403734527
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4403734527Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1063/5.0214065Digital Object Identifier
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A static quantum embedding scheme based on coupled cluster theoryWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-10-24Full publication date if available
- Authors
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Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley, Lin Lin, Martin Head‐GordonList of authors in order
- Landing page
-
https://doi.org/10.1063/5.0214065Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://escholarship.org/uc/item/1xk7n98wDirect OA link when available
- Concepts
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Fragment (logic), Coupled cluster, Embedding, Hilbert space, Basis set, Physics, Quantum, Cluster (spacecraft), Fragment molecular orbital, Qubit, Quantum mechanics, Solver, Chemistry, Molecule, Statistical physics, Computational chemistry, Algorithm, Computer science, Molecular orbital, Mathematics, Mathematical optimization, Programming language, Artificial intelligenceTop concepts (fields/topics) attached by OpenAlex
- Cited by
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7Total citation count in OpenAlex
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2025: 4, 2024: 3Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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