Physics-Constrained Hardware-Efficient Ansatz on Quantum Computers that is Universal, Systematically Improvable, and Size-consistent

Abstract

Variational wavefunction ans\"{a}tze are at the heart of solving quantum many-body problems in physics and chemistry. Here, we propose a physics-constrained approach for designing hardware-efficient ansatz (HEA) with rigorous theoretical guarantees on quantum computers by satisfying a few fundamental constraints, which is inspired by the remarkably successful way to design exchange-correlation functionals in density functional theories by satisfying exact 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 largely overlooked in previous designs of HEA by heuristics. We extend the notion of size-consistency to HEA, and present a concrete realization of HEA that satisfies all these fundamental constraints and only requires 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 certain accuracy. In contrast, the failure of other HEA to satisfy these constraints severely limits their scalability to larger systems with more than ten qubits. Our work highlights the importance of incorporating physical constraints into the design of HEA for efficiently solving many-body problems on quantum computers.Comment: 21 pages, 4 figure