Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer Article Swipe
Peter Reinholdt
,
Erik Rosendahl Kjellgren
,
Juliane Holst Fuglsbjerg
,
Karl Michael Ziems
,
Sonia Coriani
,
Stephan P. A. Sauer
,
Jacob Kongsted
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.4c00211
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.4c00211
We explore Davidson methods for obtaining excitation energies and other linear response properties within the recently developed quantum self-consistent linear response (q-sc-LR) method. Davidson-type methods allow for obtaining only a few selected excitation energies without explicitly constructing the electronic Hessian since they only require the ability to perform Hessian-vector multiplications. We apply the Davidson method to calculate the excitation energies of hydrogen chains (up to H10) and analyze aspects of statistical noise for computing excitation energies on quantum simulators. Additionally, we apply Davidson methods for computing linear response properties such as static polarizabilities for H2, LiH, H2O, OH-, and NH3, and show that unitary coupled cluster outperforms classical projected coupled cluster for molecular systems with strong correlation.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jctc.4c00211
- OA Status
- green
- Cited By
- 10
- References
- 65
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://doi.org/10.1021/acs.jctc.4c00211Digital Object Identifier
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Subspace Methods for the Simulation of Molecular Response Properties on a Quantum ComputerWork 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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2024-05-01Full publication date if available
- Authors
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Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P. A. Sauer, Jacob KongstedList of authors in order
- Landing page
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https://doi.org/10.1021/acs.jctc.4c00211Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://portal.findresearcher.sdu.dk/da/publications/57e21fa1-e6db-4b9b-b11f-c4571cf943b9Direct OA link when available
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Computer science, Subspace topology, Quantum, Computational science, Theoretical computer science, Physics, Artificial intelligence, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
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10Total citation count in OpenAlex
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2025: 6, 2024: 4Per-year citation counts (last 5 years)
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