Rapid Dissipative Ground State Preparation at Chemical Transition States

TL;DR

This paper introduces a dissipative quantum algorithm for efficiently preparing ground states along chemical reaction pathways, leveraging the reaction path as a computational primitive and achieving favorable scaling for strongly correlated systems.

Contribution

The authors develop a novel protocol that uses dissipative cooling and orbital rotations to prepare ground states along reaction paths, enabling efficient simulation of complex chemical reactions.

Findings

The algorithm achieves energy error $_E$ with gate complexity scaling as $ ilde{O}(N_o^3/_E)$ for strongly correlated systems.

Logical resource estimates are provided for benchmark systems like FeMoco, Cytochrome P450, and carbon capture catalysts.

The approach exploits the structure of the reaction path and the localized Eigenstate Thermalization Hypothesis (ETH) to improve ground state preparation efficiency.

Abstract

Simulating chemical reactions is a central challenge in computational chemistry, characterized by an uneven difficulty profile: while equilibrium reactant and product geometries are often classically tractable, intermediate transition states frequently exhibit strong correlation that defies standard approximations. We present a protocol for dissipative ground state preparation that exploits this structure by treating the reaction path itself as a computational primitive. Our protocol uses an approach where a state prepared at a tractable geometry is propagated along a discretized reaction coordinate using Procrustes-aligned orbital rotations and stabilized by engineered dissipative cooling. We show that for reaction paths satisfying a localized Eigenstate Thermalization Hypothesis (ETH) drift condition in the strongly correlated regime, the algorithm prepares ground states of chemical systems with $N_o$ orbitals to an energy error $\epsilon_E$ with a total gate complexity scaling as $\widetilde{O}(N_o^{3}/\epsilon_E)$. We provide logical resource estimates for benchmark systems including FeMoco, Cytochrome P450, and Ru-based carbon capture catalysts.