Rapid Dissipative Ground State Preparation at Chemical Transition States

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.