On the robustness of Quantum Phase Estimation to compute ground properties of many-electron systems

TL;DR

This paper analyzes the Quantum Phase Estimation algorithm's parameters for accurately computing ground properties of many-electron systems, aiming to improve automation in quantum chemistry simulations.

Contribution

It provides a constructive method to set QPE parameters, refines existing results, and introduces new conditions for achieving desired accuracy and success probability.

Findings

QPE success probability depends on carefully chosen free parameters.

Discretization effects can be mitigated by the proposed method for the blurring function.

Numerical simulations on H2 demonstrate the impact of parameters on precision and success.

Abstract

We propose an analysis of the Quantum Phase Estimation (QPE) algorithm applied to many-electron systems by investigating its free parameters such as the time step, number of phase qubits, initial state preparation, number of measurement shots, and other parameters related to the unitary operators implementation. A deep understanding of these parameters and their impact on QPE probability of success and precision of the results is important to pave the way towards more automation of QPE applied to predictive computational chemistry and material science. We here explicit a constructive method to set the QPE free parameters for ground energy estimation and ground state projection, gathering disseminated results from previous works, refining these results and developing new conditions for achieving target performance. We detail the impact of the QPE `blurring function', related to discretization effects, and propose a method to overcome corresponding pathologies. We finally demonstrate that, using the conditions gathered here, the complexity of the Trotterized version of QPE tends to depend mostly on physical system properties and weakly on the number of phase qubits. Various numerical results illustrate the impact of QPE free parameters on success probability and discretization effects. The impact of Trotterization and other features on the precision of the results are illustrated by first numerical simulations on the H2 molecule, that allows us to derive useful insights.