Efficient simulation of potential energy operators on quantum hardware: a study on sodium iodide (NaI)

Abstract

AbstractThis study introduces a conceptually novel polynomial encoding algorithm for simulating potential energy operators encoded in diagonal unitary forms in a quantum computing machine. The current trend in quantum computational chemistry is effective experimentation to achieve high-precision quantum computational advantage. However, high computational gate complexity and fidelity loss are some of the impediments to the realization of this advantage in a real quantum hardware. In this study, we address the challenges of building a diagonal Hamiltonian operator having exponential functional form, and its implementation in the context of the time evolution problem (Hamiltonian simulation and encoding). Potential energy operators when represented in the first quantization form is an example of such types of operators. Through systematic decomposition and construction, we demonstrate the efficacy of the proposed polynomial encoding method in reducing gate complexity from $$\mathcal {O}(2^n)$$ O ( 2 n ) to $$\mathcal {O}\left( \sum _{i=1}^{r} {} ^nC_r \right)$$ O ∑ i = 1 r n C r (for some $$r\ll n$$ r ≪ n ). This offers a solution with lower complexity in comparison to the conventional Hadamard basis encoding approach. The effectiveness of the proposed algorithm was validated with its implementation in the IBM quantum simulator and IBM quantum hardware. This study demonstrates the proposed approach by taking the example of the potential energy operator of the sodium iodide molecule (NaI) in the first quantization form. The numerical results demonstrate the potential applicability of the proposed method in quantum chemistry problems, while the analytical bound for error analysis and computational gate complexity discussed, throw light on issues regarding its implementation.