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Quantum computational chemistry
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Quantum computational chemistry
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One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state physics, transition metal catalysis, or certain biochemical reactions. In turn, this increased understanding may help us to refine, and perhaps even one day design, new compounds of scientific and industrial importance. However, building a sufficiently large quantum computer will be a difficult scientific challenge. As a result, developments that enable these problems to be tackled with fewer quantum resources should be considered very important. Driven by this potential utility, quantum computational chemistry is rapidly emerging as an interdisciplinary field requiring knowledge of both quantum computing and computational chemistry. This review provides a comprehensive introduction to both computational chemistry and quantum computing, bridging the current knowledge gap. We review the major developments in this area, with a particular focus on near-term quantum computation. Illustrations of key methods are provided, explicitly demonstrating how to map chemical problems onto a quantum computer, and solve them. We conclude with an outlook for this nascent field.
Forward citations
Cited by 5 Pith papers
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Phase estimation with randomized Hamiltonians
Generalizes iterative phase estimation to randomized Hamiltonians per step plus importance sampling, yielding fewer terms and sometimes fewer qubits for gapped chemical Hamiltonians.
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Learning to Prepare Molecular Ground States with Transformer Models
Transformers trained on ADAPT-VQE data generate imipramine ground-state circuits in seconds at roughly reference accuracy — and beat the training data after reinforcement learning — though real-hardware energies still...
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Reliable high-accuracy error mitigation for utility-scale quantum circuits
QESEM is a characterization-based error mitigation technique that achieves unbiased estimates with substantially reduced runtime cost compared to probabilistic error cancellation while outperforming zero-noise extrapo...
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Feasibility of performing quantum chemistry calculations on quantum computers
New criteria reveal VQE needs fault-tolerant quantum computers due to decoherence and QPE has exponentially suppressed success probability from orthogonality catastrophe in classical input states.
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Computational Chemistry on Quantum Computers: Ground state estimation
Simulates UCCSD-VQE to compute ground state energies for 14 small molecules on STO-3G basis as benchmark for quantum computers.
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