Quantum algorithm for simulating non-adiabatic dynamics at metallic surfaces

Non-adiabatic dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion and charge transport across molecular junctions. Realistic modeling of such dynamics necessitates taking into account various charge and energy transfer channels involving the coupling of nuclear motion with a very large number of electronic states, leading to prohibitive cost using classical computational methods. In this work we introduce a generalization of the Anderson-Newns Hamiltonian and develop a highly optimized quantum algorithm for simulating the non-adiabatic dynamics of realistic molecule-metal interfaces. Using the PennyLane software platform, we perform resource estimations of our algorithm, showing its remarkably low implementation cost for model systems representative of various scientifically and industrially relevant molecule-metal systems. Specifically, we find that time evolution for models including 100 metal orbitals, 8 molecular orbitals, and 20 nuclear degrees of freedom, requires only 271 qubits and 7.9 times 10⁷ Toffoli gates for 1000 Trotter steps, suggesting non-adiabatic molecule-metal dynamics as a fruitful application of first-generation fault-tolerant quantum computers.