Unification of Finite Symmetries in Simulation of Many-body Systems on Quantum Computers

TL;DR

This paper introduces a unified quantum framework for efficiently incorporating symmetries in the simulation of many-body systems, enabling resource-efficient state preparation and evolution on quantum computers.

Contribution

It develops quantum circuits for symmetry projections and demonstrates their application to molecular and condensed matter models, advancing symmetry utilization in quantum simulations.

Findings

Efficient quantum circuits for symmetry projections are developed.

Resource estimates for common symmetry groups are provided.

Symmetry-adapted quantum algorithms are demonstrated on small molecules.

Abstract

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can results in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed matter physics and \textit{ab initio} electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries \emph{quantumly} for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.