Unitary vibrational coupled cluster: General theory and implementation

Rasmus Berg Jensen; Ove Christiansen

doi:10.1063/5.0249469

Unitary vibrational coupled cluster: General theory and implementation

^*Corresponding author af dette arbejde

Institut for Kemi

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

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Abstract

Along with the surge in interest in quantum computing, interest in the unitary coupled cluster (UCC) Ansatz has reemerged. Although extensively studied within electronic structure theory, the UCC Ansatz remains relatively unexplored for the problem of molecular vibrations. In this contribution, working equations for the unitary vibrational coupled cluster (UVCC) Ansatz are derived, implemented, and benchmarked. Accuracy and convergence of state-specific excitation energies toward the full vibrational configuration interaction (FVCI) limit are observed to be comparable to vibrational coupled cluster theory. In addition, the overlap of a truncated UVCC state with the FVCI state is shown to exhibit some interesting properties from the perspective of fault-tolerant quantum computing.

Originalsprog	Engelsk
Artikelnummer	084112
Tidsskrift	The Journal of Chemical Physics
Vol/bind	162
Nummer	8
Antal sider	14
ISSN	0021-9606
DOI	https://doi.org/10.1063/5.0249469
Status	Udgivet - 28 feb. 2025

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abstract = "Along with the surge in interest in quantum computing, interest in the unitary coupled cluster (UCC) Ansatz has reemerged. Although extensively studied within electronic structure theory, the UCC Ansatz remains relatively unexplored for the problem of molecular vibrations. In this contribution, working equations for the unitary vibrational coupled cluster (UVCC) Ansatz are derived, implemented, and benchmarked. Accuracy and convergence of state-specific excitation energies toward the full vibrational configuration interaction (FVCI) limit are observed to be comparable to vibrational coupled cluster theory. In addition, the overlap of a truncated UVCC state with the FVCI state is shown to exhibit some interesting properties from the perspective of fault-tolerant quantum computing.",

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N2 - Along with the surge in interest in quantum computing, interest in the unitary coupled cluster (UCC) Ansatz has reemerged. Although extensively studied within electronic structure theory, the UCC Ansatz remains relatively unexplored for the problem of molecular vibrations. In this contribution, working equations for the unitary vibrational coupled cluster (UVCC) Ansatz are derived, implemented, and benchmarked. Accuracy and convergence of state-specific excitation energies toward the full vibrational configuration interaction (FVCI) limit are observed to be comparable to vibrational coupled cluster theory. In addition, the overlap of a truncated UVCC state with the FVCI state is shown to exhibit some interesting properties from the perspective of fault-tolerant quantum computing.

AB - Along with the surge in interest in quantum computing, interest in the unitary coupled cluster (UCC) Ansatz has reemerged. Although extensively studied within electronic structure theory, the UCC Ansatz remains relatively unexplored for the problem of molecular vibrations. In this contribution, working equations for the unitary vibrational coupled cluster (UVCC) Ansatz are derived, implemented, and benchmarked. Accuracy and convergence of state-specific excitation energies toward the full vibrational configuration interaction (FVCI) limit are observed to be comparable to vibrational coupled cluster theory. In addition, the overlap of a truncated UVCC state with the FVCI state is shown to exhibit some interesting properties from the perspective of fault-tolerant quantum computing.

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JF - The Journal of Chemical Physics

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ER -

Unitary vibrational coupled cluster: General theory and implementation

Abstract

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