Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version

Liu, Junzi; Matthews, Devin A.; Cheng, Lan

doi:10.1021/acs.jctc.1c01210

Cited by 10 publications

(8 citation statements)

References 150 publications

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“…It should be noted that this concept has been utilized in the development of different excited-state methods in classical quantum chemistry. 85,97–99…”

Section: Resultsmentioning

confidence: 99%

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Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

et al. 2023

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“…It should be noted that this concept has been utilized in the development of different excited-state methods in classical quantum chemistry. 85,97–99…”

Section: Resultsmentioning

confidence: 99%

“…The q-sc-EOM formalism developed in this work is based on the use of self-consistent excitation operators to impose the VAC. It should be noted that this concept has been utilized in the development of different excited-state methods in classical quantum chemistry 85,[97][98][99].…”

mentioning

confidence: 99%

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

et al. 2023

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“…The UCC formalism is Hermitian, variational, and size-extensive, however, unlike H, the Baker-Campbell-Hausdorff series of H does not terminate naturally making it unfeasible for classical computers. To overcome this problem, several approximations to the UCC ansatz have been developed [63][64][65] .…”

Section: B Choice Of the Ground-state Ansatz: CC Versus Uccmentioning

confidence: 99%

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Kim

Krylov

2023

Preprint

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Near-term quantum devices promise to revolutionize quantum chemistry, but simulations with the current noisy intermediate-scale quantum (NISQ) devices are not practical due to their high susceptibility to errors. This motivated the design of NISQ algorithms that leverage classical and quantum resources. While several developments have shown promising results for ground-state simulations, extending the algorithms to excited states remains challenging. This paper presents two cost-efficient excited-state algorithms inspired by the classic Davidson algorithm. We implemented the Davidson method into the quantum version of the equation-of-motion unitary coupled-cluster (qEOM-UCC) excited-state method adapted for quantum hardware. The circuit strategies to generate desired excited states are discussed, implemented, and tested. We demonstrate the performance and accuracy of the proposed algorithms (qEOM-UCC/Davidson and its variational variant) by simulations of H2, H4, LiH, and H2O molecules. Similarly to the classic Davidson scheme, the qEOM-UCC/Davidson algorithms are capable of targeting a small number of excited states of the desired character.

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“…The EOM-VQE formalism developed in this work is based on the use of the self-consistent excita- tion operators to impose the VAC. It should be noted that this concept has been utilized in the development of different excited-state methods in classical quantum chemistry [72,[81][82][83].…”

Section: B Comparison With Qse and Qeommentioning

confidence: 99%

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Asthana¹,

Kumar²,

Abraham³

et al. 2022

Preprint

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Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate groundstate energies for small molecules can be evaluated on present-day quantum devices. Although electronically excited states play a vital role in chemical processes and applications, the search for a reliable and practical approach for routine excited-state calculations on near-term quantum devices is ongoing. Inspired by excited-state methods developed for the unitary coupled-cluster theory in quantum chemistry, we present an equation-of-motion-based method to compute excitation energies following the variational quantum eigensolver algorithm for ground-state calculations on a quantum computer. We perform numerical simulations on H2, H4, H2O, and LiH molecules to test our equation-of-motion variational quantum eigensolver (EOM-VQE) method and compare it to other current state-of-the-art methods. EOM-VQE makes use of self-consistent operators to satisfy the vacuum annihilation condition. It provides accurate and size-intensive energy differences corresponding to vertical excitation energies along with vertical ionization potentials and electron affinities. We also find that EOM-VQE is more suitable for implementation on NISQ devices, as it does not require higher than 2-body reduced density matrices and is expected to be noise-resilient.

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Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version

Cited by 10 publications

References 150 publications

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

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