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|a 10.1002/jcc.27438
|2 doi
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|a pubmed24n1496.xml
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|a eng
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|a Sugisaki, Kenji
|e verfasserin
|4 aut
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|a Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme
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|c 2024
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|a Text
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 09.08.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit shallow for quantum chemical calculations on quantum computers. In this study, we used a GPU-accelerated quantum simulator (cuQuantum) to perform the electron correlation part of the FMO calculation as unitary coupled-cluster singles and doubles (UCCSD) with the variational quantum eigensolver (VQE) for hydrogen-bonded (FH) 3 and (FH) 2 -H 2 O systems with the STO-3G basis set. VQE-UCCSD calculations were performed using both canonical and localized MO sets, and the results were examined from the point of view of size-consistency and orbital-invariance affected by the Trotter error. It was found that the use of localized MO leads to better results, especially for (FH) 2 -H 2 O. The GPU acceleration was substantial for the simulations with larger numbers of qubits, and was about a factor of 6.7-7.7 for 18 qubit systems
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|a Journal Article
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|a GPU
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|a Trotter error
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|a UCC
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|a fragment molecular orbital
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|a variational quantum eigensolver
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|a Nakano, Tatsuya
|e verfasserin
|4 aut
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|a Mochizuki, Yuji
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 26 vom: 05. Aug., Seite 2204-2213
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:45
|g year:2024
|g number:26
|g day:05
|g month:08
|g pages:2204-2213
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|u http://dx.doi.org/10.1002/jcc.27438
|3 Volltext
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