Accurate and gate-efficient quantum ans\"atze for electronic states without adaptive optimisation

TL;DR

This paper introduces a symmetry-preserving, gate-efficient quantum ansatz that achieves chemical accuracy in molecular energy calculations with significantly fewer gates, avoiding adaptive optimization.

Contribution

It presents a novel, physically motivated quantum ansatz that combines local connectivity and orbital optimization for improved efficiency and accuracy.

Findings

Achieves chemically accurate energies with up to 84% fewer two-qubit gates.

Demonstrates effectiveness on molecules with varying electron correlation.

Avoids measurement-intensive adaptive methods.

Abstract

The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but current approximations struggle to combine chemical accuracy and gate-efficiency while preserving physical symmetries, and rely on measurement-intensive adaptive methods that tailor the wave function ansatz to each molecule. In this contribution, we present a symmetry-preserving and gate-efficient ansatz that provides chemically accurate molecular energies with a well-defined circuit structure. Our approach exploits local qubit connectivity, orbital optimisation, and connections with generalised valence bond theory to maximise the accuracy that is obtained with shallow quantum circuits. Numerical simulations for molecules with weak and strong electron correlation, including benzene, water, and the singlet-triplet gap in tetramethyleneethane, demonstrate that chemically accurate energies are achieved with as much as 84% fewer two-qubit gates compared to state-of-the-art adaptive ansatz techniques.