Classical-emulated quantum computation for heterogeneous catalysis simulations.

Quantum computers, which are still prototypes, have been proposed to natively simulate quantum systems, potentially approaching the accuracy of Full-CI method. By comparison, the widely used DFT method simplifies the full many-electron Schrodinger equation to the determination of electron density, eluding the many-body wavefunction; it relies on the use of a functional which exact form is unknown. More precise methods have unacceptable scalability. While classical-emulated quantum computers have proved sufficiency of simulating small molecules as a closed system very accurately, the large-scale simulation is still under development, due to the limited number of emulated qubits. This work, focusing on a heterogeneous catalysis reaction, tests a method that combines density functional theory, quantum embedding, and quantum algorithms for ground-state energy estimation. We apply this prototype method to a model case of hydrocarbon cracking, which is used in the energy industry, and compare the result to the classical methods. The proposed method can be ported to quantum devices.