Qubit-ADAPT-VQE: An Adaptive Algorithm for Constructing Hardware-Efficient Ansätze on a Quantum Processor

Tang, Ho Lun; Shkolnikov, Vladislav O.; Barron, George S.; Grimsley, Harper R.; Mayhall, Nicholas J.; Barnes, Edwin; Economou, Sophia E.

doi:10.1103/prxquantum.2.020310

Cited by 272 publications

(364 citation statements)

References 40 publications

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“…To reduce the number of gates and circuit depth required for ADAPT-VQE, ref. 115 introduces qubit-ADAPT-VQE. While this is not to be mistaken for QCC introduced earlier, the basic idea is similar, namely to primarily use easy-to-implement qubit operators (here the Pauli matrices) for the operator pool instead of fermionic operators.…”

Section: Ucc-based Ansätze On Quantum Computersmentioning

confidence: 99%

“…On the other hand, ref. 115 suggest to use an operator pool, such that the individual operators are comprised of individual Pauli strings after encoding the fermionic operators, while keeping only Pauli strings with an odd number of Y -operators (ensuring real, antisymmetric wavefunctions). Additionally, it was found that chains of -operations in the JW encoding can be dropped.…”

Section: Ucc-based Ansätze On Quantum Computersmentioning

confidence: 99%

“…However, using a qubit operator pool also enlarges the size of the operator pool and thus the number of parameters; to improve upon this, ref. 115 discusses strategies to reduce the size of the operator pool.…”

Section: Ucc-based Ansätze On Quantum Computersmentioning

confidence: 99%

“…Inspired by HEA and ADAPT-VQE, authors of ref. 115 developed “qubit-ADAPT-VQE,” in which the operator pool comprises low-depth gate operations native to the device. Compared to ADAPT-VQE for estimating ground state energies of small molecular systems, qubit-ADAPT-VQE generated circuits with significantly fewer CNOTs though they required more parameters.…”

Section: Ucc-based Ansätze On Quantum Computersmentioning

confidence: 99%

“…The Low-Depth Circuit Ansatz (LDCA) was developed as a low-depth alternative to UCC ansätze. 154 That is, similar to qubit-ADAPT-VQE 115 and Qubit Coupled-Cluster (QCC), 108 LDCA is constructed directly from Pauli words, resulting in lower-depth circuits. The LDCA circuit has a highly nested gate structure (see ref.…”

Section: Ucc-based Ansätze On Quantum Computersmentioning

confidence: 99%

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The basics of quantum computing for chemists

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The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a progress is approaching a state of more stagnant development. One of the most promising technological avenues for the continuing progress of quantum chemistry is the emerging quantum computing paradigm. This revolutionary proposal comes with several challenges, which span a wide array of disciplines. In chemistry, it implies, among other things, a need to reformulate some of its long established cornerstones in order to adjust to the operational demands and constraints of quantum computers. Due to its relatively recent emergence, much of quantum computing may still seem fairly nebulous and largely unknown to most chemists. It is in this context that here we review and illustrate the basic aspects of quantum information and their relation to quantum computing insofar as enabling simulations of quantum chemistry. We consider some of the most relevant developments in light of these aspects and discuss the current landscape when of relevance to quantum chemical simulations in quantum computers.

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Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver

Xie

Zhang

et al. 2022

Int J of Quantum Chemistry

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Variational quantum eigensolver (VQE) with a unitary coupled cluster (UCC) ansatz has been suggested as a promising method for electronic structure calculations on future quantum computers. However, the complexity of the excitation terms for UCC with the single and double excitations (UCCSD) ansatz is up‐bounded to O()M−N2N2, where N is the number of electrons and M is the number of spin orbitals. The gate complexity of quantum circuit for the UCCSD ansatz is up‐bounded to OM()M−N2N2 using the Jordan–Wigner transformation. These complexities significantly limit the implementation of UCCSD on current Noisy Intermediate‐Scale Quantum (NISQ) devices. Herein, we developed a k‐QUpCCGSD ansatz which is based on the generalized paired double excitation operators and the particle preserving exchange gate. The former reduces the number of the excitation operators, the latter reduces the number of qubit gates for transforming excitation operators to quantum circuit. The gate complexity of the proposed k‐QUpCCGSD ansatz is up‐bounded to O(kM2), which significantly reduce the complexity of the VQE algorithm on NISQ devices. The performance of the proposed ansatz on VQE is demonstrated by calculating ground‐state dissociation energy curves of the H6, LiH, H2O, and BeH2 molecules with the STO‐3G minimal basis set, and the accuracy is evaluated by comparing to the full configuration interaction (FCI) benchmarks. Moreover, we compare the number of quantum gates, especially the CNOT gates, and accuracies of various ansatzes. The assessments have shown that the accuracy of qubit unitary coupled cluster (QUCC) ansatzes is slightly worse than that of the UCC ones, but the circuit complexity of QUCC is much less than that of UCC. Among the tested QUCC ansatzes, k‐QUpCCGSD achieves higher accuracy with fewer quantum gates than QUCCSD, and k‐QUpCCGSD is a promising ansatz for VQE calculation on NISQ devices.

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Qubit-ADAPT-VQE: An Adaptive Algorithm for Constructing Hardware-Efficient Ansätze on a Quantum Processor

Cited by 272 publications

References 40 publications

A quantum computing view on unitary coupled cluster theory

A quantum computing view on unitary coupled cluster theory

The basics of quantum computing for chemists

Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver

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