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Huang, Bc; Sheng, N; Govoni, M; Galli, G, (2023)  - Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes  - JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Articolo su rivista - Articolo in rivista (262) (, , ) - pagg. 1487 - 1498

Abstract: We propose a computational protocol for quantum simulations of fermionic Hamiltonians on a quantum computer, enabling calculations on spin defect systems which were previously not feasible using conventional encodings and a unitary coupled-cluster ansatz of variational quantum eigensolvers. We combine a qubit-efficient encoding scheme mapping Slater determinants onto qubits with a modified qubitcoupled cluster ansatz and noise-mitigation techniques. Our strategy leads to a substantial improvement in the scaling of circuit gate counts and in the number of required qubits, and to a decrease in the number of required variational parameters, thus increasing the resilience to noise. We present results for spin defects of interest for quantum technologies, going beyond minimum models for the negatively charged nitrogen vacancy center in diamonds and the double vacancy in 4H silicon carbide (4H-SiC) and tackling a defect as complex as negatively charged silicon vacancy in 4H-SiC for the first time.