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Physics Today

Solving quantum chemistry problems on quantum computers

Klaus Liegener, O. Morsch, Guido Pupillo

Published Sep 1, 2024• 3 citations
Publisher

Abstract

One of the earliest applications that the new era of computing may be used for is the simulation of the quantum effects that drive chemical reactions.
DOI
10.1063/pt.qoys.tiuw

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Compound interest

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Practical uses for quantum computers are emerging in chemistry, promising to speed the development of materials, catalysts, and drugs.

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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 reaction profiles compare well with advanced classical quantum chemistry methods, demonstrating the potential of the quantum embedding algorithm to map out reaction profiles of realistic gas-phase chemical reactions to ascertain qualitative energetic trends. Additionally, the predicted potential energy curves provide a benchmark to compare against both current and future quantum embedding approaches.