Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling.

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Tác giả: Juan Felipe Huan Lew-Yee, Mario Piris

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 473831

In this work, we explore the use of the one-particle reduced density matrix (1RDM) to streamline energy measurements of chemical systems on quantum computers, particularly within the variational quantum eigensolver (VQE) framework. This approach leverages the existence of an exact energy functional of the 1RDM, enabling a reduction in both the number of expectation values to measure and the number of circuits to execute, thereby optimizing quantum resource usage. Specifically, sampling the 1RDM involves measuring only [Formula: see text] elements, which is significantly fewer than the [Formula: see text] required for the Hamiltonian's expectation value ⟨
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