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Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators

Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators
Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators
We derive exact closed-form expressions for the matrix exponential of the anti-Hermitian spin-adapted singlet double excitation fermionic operators. These expressions enable the efficient implementation of such operators within unitary product state frameworks targeting conventional hardware and allow for the implementation of ansätze that guarantee convergence to specific spin symmetries. Moreover, these exact closed-form expressions might also lay the groundwork for constructing spin-adapted circuits for quantum devices.
0021-9606
Kjellgren, Erik Rosendahl
c05eb9d4-e87e-43da-800a-1828d8d7f95f
Ziems, Karl Michael
6d346238-2471-47c7-b89f-590059caf037
Reinholdt, Peter
ddb08ed1-8804-437d-816d-d9e7ee558022
Sauer, Stephan P. A.
7a0e1312-165e-4670-ac1c-a0f3541e4181
Coriani, Sonia
a1d68d22-6db5-4c02-9971-097ff3f7bc71
Kongsted, Jacob
460ce016-8491-4084-8934-a439c16105c5
Kjellgren, Erik Rosendahl
c05eb9d4-e87e-43da-800a-1828d8d7f95f
Ziems, Karl Michael
6d346238-2471-47c7-b89f-590059caf037
Reinholdt, Peter
ddb08ed1-8804-437d-816d-d9e7ee558022
Sauer, Stephan P. A.
7a0e1312-165e-4670-ac1c-a0f3541e4181
Coriani, Sonia
a1d68d22-6db5-4c02-9971-097ff3f7bc71
Kongsted, Jacob
460ce016-8491-4084-8934-a439c16105c5

Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Reinholdt, Peter, Sauer, Stephan P. A., Coriani, Sonia and Kongsted, Jacob (2025) Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators. The Journal of Chemical Physics, 163 (13), [134115]. (doi:10.1063/5.0278717).

Record type: Article

Abstract

We derive exact closed-form expressions for the matrix exponential of the anti-Hermitian spin-adapted singlet double excitation fermionic operators. These expressions enable the efficient implementation of such operators within unitary product state frameworks targeting conventional hardware and allow for the implementation of ansätze that guarantee convergence to specific spin symmetries. Moreover, these exact closed-form expressions might also lay the groundwork for constructing spin-adapted circuits for quantum devices.

Text
JCP25-AR-01649 - Accepted Manuscript
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Accepted/In Press date: 16 September 2025
e-pub ahead of print date: 3 October 2025
Published date: 7 October 2025
Additional Information: Publisher Copyright: © 2025 Author(s).

Identifiers

Local EPrints ID: 506459
URI: http://eprints.soton.ac.uk/id/eprint/506459
DOI: doi:10.1063/5.0278717
ISSN: 0021-9606
PURE UUID: 8c560695-1ed6-41f6-bb9d-13de8fb5ab0e
ORCID for Karl Michael Ziems: ORCID iD orcid.org/0000-0001-5369-7778

Catalogue record

Date deposited: 07 Nov 2025 17:46
Last modified: 08 Nov 2025 03:16

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Contributors

Author: Erik Rosendahl Kjellgren
Author: Karl Michael Ziems ORCID iD
Author: Peter Reinholdt
Author: Stephan P. A. Sauer
Author: Sonia Coriani
Author: Jacob Kongsted

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