2020/10/12 by Diksha Dhawan, Dhawan, Diksha, Mekena Metcalf +3 · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies #physics.chem-ph #quant-ph
paper · pdf · doi:10.48550/arxiv.2010.05441
openalex publication_date 2020/10/12 · arxiv created 2021/02/02 · arxiv updated 2021/02/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
For noisy intermediate-scale quantum (NISQ) devices only a moderate number of qubits with a limited coherence is available thus enabling only shallow circuits and a few time evolution steps in the currently performed quantum computations. Here, we present how to bypass this challenge in practical molecular chemistry simulations on NISQ devices by employing a classical-quantum hybrid algorithm allowing us to produce a sparse Hamiltonian which contains only O(n2) terms in a Gaussian orbital basis when compared to the O(n4) terms of a standard Hamiltonian, where n is the number of orbitals in the system. Classical part of this hybrid entails parameterization of the sparse, fictitious Hamiltonian in such a way that it recovers the self-energy of the original molecular system. Quantum machine then uses this fictitious Hamiltonian to calculate the self-energy of the system. We show that the developed hybrid algorithm yields very good total energies for small molecular test cases while reducing the depth of the quantum circuit by at least an order of magnitude when compared with simulations involving a full Hamiltonian.