Enhancing Chemistry on Quantum Computers with Fermionic Linear Optical Simulation

TL;DR

This paper introduces an open-source quantum circuit simulator optimized for chemistry applications, capable of efficiently computing probabilities in circuits with fermionic linear optical elements and controlled-phase gates, enabling better simulation of complex molecular systems.

Contribution

The authors present a novel quantum circuit simulator that supports approximate and exact probability calculations, improving the simulation of quantum chemistry circuits beyond traditional methods.

Findings

Simulator achieves exponential runtime scaling in circuit angles for approximate calculations.

Improves molecular ground-state energy estimates by up to 46% on a 52-qubit N2 system.

Outperforms tensor network and state vector simulators in latency and memory scaling.

Abstract

We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear optical elements and controlled-phase gates. We support both approximate and exact calculation of probabilities, and for approximate probability calculation, our simulator's runtime is exponential only in the magnitudes of the circuit's controlled-phase gate angles. This makes our simulator useful for simulating certain systems that are beyond the reach of conventional state vector methods. We demonstrate our simulator's utility by simulating the local cluster unitary Jastrow (LUCJ) ansatz and integrating it with sample-based quantum diagonalization (SQD) to improve the accuracy of molecular ground-state energy estimates. Applied to a 52-qubit $N_2$ system, we observe accuracy improvements of up to $46\%$ over the baseline SQD implementation with negligible computational overhead. More generally, we highlight a regime in which our simulator achieves substantially superior latency scaling and exponentially superior memory scaling over a tensor network simulator and a state vector simulator. As an efficient and flexible tool for simulating quantum chemistry circuits, our simulator enables new opportunities for enhancing near-term quantum algorithms in chemistry and related domains.