Circuit-Efficient Qubit Excitation-Based Variational Quantum Eigensolver
Zhijie Sun, Xiaopeng Li, Jie Liu, Zhenyu Li, Jinlong Yang · Journal of Chemical Theory and Computation · 2025
The adaptive derivative-assembled pseudo-trotter (ADAPT) variational quantum eigensolver (VQE) is an appealing framework for iteratively constructing accurate representations of ground- and excited-state wave functions as products of exponentialized one- and two-body operators acting on a reference state. In this work, we propose a CNOT-efficient circuit for implementing exponentialized two-body qubit-excitation-based (QEB) operators, enabling the construction of the low-depth wave function Ansätze. Our proposed circuit architecture employs a 2-qubit-controlled rotation gate flanked by two layers of CNOT gates, requiring only 9 CNOT gates per two-body QEB operator while preserving essential symmetries, including particle number and the Z -component of spin. By integrating these optimized circuits into the ADAPT–VQE framework, we achieve a reduction in circuit depth of approximately 28% compared to the original QEB ADAPT–VQE method, without sacrificing accuracy in simulating ground- and excited-state properties of small molecules. Numerical simulations validate the improved performance of our approach, demonstrating its potential as an efficient tool for quantum simulations of electronic structures.