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Physics-Constrained Hardware-Efficient Ansatz on Quantum Computers That Is Universal, Systematically Improvable, and Size-Consistent. | LitMetric

Physics-Constrained Hardware-Efficient Ansatz on Quantum Computers That Is Universal, Systematically Improvable, and Size-Consistent.

J Chem Theory Comput

Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.

Published: March 2024

AI Article Synopsis

  • The paper introduces a new approach for designing hardware-efficient ansätze (HEA) for quantum computing that is grounded in physics and employs rigorous theoretical principles, addressing limitations in previous heuristic designs.
  • The authors impose key constraints on the HEA, ensuring it is universal, can be systematically improved, and maintains size-consistency, which is crucial for scaling solutions in quantum many-body systems.
  • Through numerical tests, they demonstrate that their physics-constrained HEA outperforms heuristic designs, especially in accuracy and scalability, while significantly reducing the complexity needed for larger systems.

Article Abstract

Variational wave function ansätze are at the heart of solving quantum many-body problems in physics and chemistry. Previous designs of hardware-efficient ansatz (HEA) on quantum computers are largely based on heuristics and lack rigorous theoretical foundations. In this work, we introduce a physics-constrained approach for designing HEA with rigorous theoretical guarantees by imposing a few fundamental constraints. Specifically, we require that the target HEA to be universal, systematically improvable, and size-consistent, which is an important concept in quantum many-body theories for scalability but has been overlooked in previous designs of HEA. We extend the notion of size-consistency to HEA and present a concrete realization of HEA that satisfies all these fundamental constraints while only requiring linear qubit connectivity. The developed physics-constrained HEA is superior to other heuristically designed HEA in terms of both accuracy and scalability, as demonstrated numerically for the Heisenberg model and some typical molecules. In particular, we find that restoring size-consistency can significantly reduce the number of layers needed to reach a certain accuracy. In contrast, the failure of other HEA to satisfy these constraints severely limits their scalability to larger systems with more than 10 qubits. Our work highlights the importance of incorporating physical constraints into the design of HEA for efficiently solving many-body problems on quantum computers.

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Source
http://dx.doi.org/10.1021/acs.jctc.3c00966DOI Listing

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