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Grid-based methods for chemistry simulations on a quantum computer
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DOI：10.1126/sciadv.abo7484.png)
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Abstract
En 中文
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.
Keywords:
2-DIMENSIONAL HYDROGEN-ATOM
SPLIT OPERATOR METHOD
SCHRODINGER-EQUATION
MATCHING-PURSUIT
BOUND-STATES
PROPAGATION
SYSTEMS
DYNAMICS
SCHEMES
RANGE
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