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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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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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Variational Quantum Algorithm for Non-equilibrium Steady States
dVQE variationally computes non-equilibrium steady states of open quantum systems by minimizing the squared Liouvillian over a doubled-qubit ansatz.
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Construction of Green's functions on a quantum computer: applications to molecular systems
A quantum algorithm and circuits for constructing one-particle Green's functions of molecules via probabilistic state preparation and statistical sampling, demonstrated in classical simulations for LiH and H2O.
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$O(N^3)$ Measurement Cost for Variational Quantum Eigensolver on Molecular Hamiltonians
For Jordan-Wigner encoded molecular Hamiltonians, the O(N^4) Pauli terms partition into O(N^3) commuting families of size O(N), cutting VQE measurement cost to O(N^3).
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An introduction to quantum measurements with a historical motivation
A pedagogical review that uses von Neumann's measurement model as the central thread to explain quantum measurements, weak values, POVMs, and the Quantum Zeno Effect.
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