Fault-tolerant quantum computation of molecular observables

TL;DR

This paper introduces a novel quantum algorithm for estimating expectation values of arbitrary observables in molecular systems, significantly reducing quantum resources compared to previous methods, with potential applications in industrial quantum computing.

Contribution

The work presents two variants of expectation value estimation algorithms, std-EVE and QSP-EVE, with rigorous error analysis and resource estimates, demonstrating substantial improvements over standard approaches.

Findings

QSP-EVE reduces gate counts by up to three orders of magnitude.

QSP-EVE decreases qubit requirements by up to 25%.

Resource estimates remain high but are the first for expectation value estimation using QSP.

Abstract

Over the past three decades significant reductions have been made to the cost of estimating ground-state energies of molecular Hamiltonians with quantum computers. However, comparatively little attention has been paid to estimating the expectation values of other observables with respect to said ground states, which is important for many industrial applications. In this work we present a novel expectation value estimation (EVE) quantum algorithm which can be applied to estimate the expectation values of arbitrary observables with respect to any of the system's eigenstates. In particular, we consider two variants of EVE: std-EVE, based on standard quantum phase estimation, and QSP-EVE, which utilizes quantum signal processing (QSP) techniques. We provide rigorous error analysis for both both variants and minimize the number of individual phase factors for QSPEVE. These error analyses enable us to produce constant-factor quantum resource estimates for both std-EVE and QSP-EVE across a variety of molecular systems and observables. For the systems considered, we show that QSP-EVE reduces (Toffoli) gate counts by up to three orders of magnitude and reduces qubit width by up to 25% compared to std-EVE. While estimated resource counts remain far too high for the first generations of fault-tolerant quantum computers, our estimates mark a first of their kind for both the application of expectation value estimation and modern QSP-based techniques.