| Description |
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We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling ... read morewith the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require ~O(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires ~O(n) qubits, where n<read less
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| Citation |
- Babbush, Ryan, Dominic W Berry, Yuval R Sanders, Ian D Kivlichan, Artur Scherer, Annie Y Wei, Peter J Love, and Alán Aspuru-Guzik. "Exponentially More Precise Quantum Simulation of Fermions in the Configuration Interaction Representation." Quantum Science and Technology 3, no. 1 (December 7, 2017): 015006. doi:10.1088/2058-9565/aa9463.
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