Walking through Hilbert Space with Quantum Computers.
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Abstract
Computations of chemical systems' equilibrium properties and nonequilibrium dynamics have been suspected of being a "killer app" for quantum computers. This review highlights the recent advancements of quantum algorithms tackling complex sampling tasks in the key areas of computational chemistry: ground state, thermal state properties, and quantum dynamics calculations. We review a broad range of quantum algorithms, from hybrid quantum-classical to fully quantum, focusing on the traditional Monte Carlo family, including Markov chain Monte Carlo, variational Monte Carlo, projector Monte Carlo, path integral Monte Carlo, etc. We also cover other relevant techniques involving complex sampling tasks, such as quantum-selected configuration interaction, minimally entangled typical thermal states, entanglement forging, and Monte Carlo-flavored Lindbladian dynamics. We provide a comprehensive overview of these algorithms' classical and quantum counterparts, detailing their theoretical frameworks and discussing the potentials and challenges in achieving quantum computational advantages.