How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

ABSTRACT: Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li₂, Li₃, and Li₄ clusters. Particular attention was paid to the computation of barriers and reaction energies. The predicted rea

SUBMITTER: Alfonso D 

PROVIDER: S-EPMC11313742 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature