ArticleScience advances2023
Grid-based methods for chemistry simulations on a quantum computer.
Article in Science advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Real-space chemistry on quantum computers: a fault-tolerant algorithm with adaptive grids and a transcorrelated extension.Digital discovery · 2026Article
- Chemical Reaction Simulator on Quantum Computers by First Quantization (II)─Basic Treatment: Implementation.Journal of chemical theory and computation · 2024Article
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Authors and funding
5 authors.
Funding
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Abstract
First-quantized, grid-based methods for chemistry modeling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach because it requires a substantial number of near-perfect qubits. Here, we use exactly emulated quantum computers with up to 36 qubits to execute deep yet resource-frugal algorithms that model 2D and 3D atoms with single and paired particles. A range of tasks is explored, from ground state preparation and energy estimation to the dynamics of scattering and ionization; we evaluate various methods within the split-operator QFT (SO-QFT) Hamiltonian simulation paradigm, including protocols previously described in theoretical papers and our own techniques. While we identify certain restrictions and caveats, generally, the grid-based method is found to perform very well; our results are consistent with the view that first-quantized paradigms will be dominant from the early fault-tolerant quantum computing era onward.
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Registered trials
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