Quantum computing study of industrially relevant problems: Reactions on surfaces

Abstract

Quantum computational techniques have previously been explored for modeling molecular systems, typically on small problems. Modeling of complex material systems using these techniques remains relatively unexplored and more challenging than molecular systems. We showcase a complete workflow for modeling chemical reactions on surfaces with quantum algorithms. Using Density Functional Theory calculations as a classical pre-processing step, we develop local embedding methods for systematic determination of active spaces. Ground states of the active-space projected Hamiltonians are then obtained using Variational Quantum Eigensolver and Entanglement Forging algorithms, suitable for near-term quantum computers. Results demonstrate that active spaces capturing dominant correlations with a limited set of orbitals can be systematically constructed using these local embedding methods. Effects of k-point sampling and different ansatzes for quantum computing algorithms are investigated. Results are compared with quantum hardware experiments employing circuit reduction methods.