arXiv subjects

Qiaozhen Chai

Publications and source records attributed to Qiaozhen Chai.

4 recordsLinked to original sources

arXiv2026

Hamiltonian-Aware ADAPT Variational Quantum Eigensolver for Molecular Ground-State Simulation

Designing compact ansätze in Variational Quantum Eigensolver (VQE) is crucial for solving energetic problems of practical molecules on near-term quantum devices. However, existing Adaptive Derivative-Assembled Pseudo-Trotter (ADAPT) ansätze face two challenges: improper operator selection and accumulation of degraded operators. In this paper, we propose the Hamiltonian-Aware (HA) ADAPT-VQE algorithm to address these issues. First, we establish a novel excitation operator selection criterion. It breaks the local constraint of existing criteria by incorporating Hamiltonian information, prioritizes physically meaningful excitation operators, and incurs no extra classical or quantum computational overhead. Furthermore, we develop a problem-adaptive method for discriminating and pruning redundant excitation operators stemming from improper selection and inevitable degradation. This method balances redundant operator pruning and convergence guarantee, and is applicable to ansätze with arbitrary scales. Systematic numerical experiments on typical strongly correlated molecular systems demonstrate that our HA-ADAPT-VQE avoids energy plateaus and outperforms baseline algorithms in terms of energy error, ansatz size, and measurement cost. This work offers an efficient, robust ansatz construction paradigm, facilitating the development and practical deployment of large-scale VQE in quantum chemistry.

quant-ph↗

arXiv2026

Constructing Compact ADAPT Unitary Coupled-Cluster Ansatz with Parameter-Based Criterion

The adaptive derivative-assembled pseudo-trotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground state energy calculation, yet its practical scalability is hampered by redundant excitation operators and excessive measurement costs. To address these challenges, we propose Param-ADAPT-VQE, a novel improved algorithm that selects excitation operators based on a parameter-based criterion instead of the traditional gradient-based metric. This strategy effectively eludes redundant operators. We further develop a sub-Hamiltonian technique and integrate a hot-start VQE optimization strategy, achieving a significant reduction in measurement costs. Numerical experiments on typical molecular systems demonstrate that Param-ADAPT-VQE outperforms the original ADAPT-VQE in computational accuracy, ansatz size, and measurement costs. Furthermore, our scheme retains the fundamental framework of ADAPT-VQE and is thus fully compatible with its various modified versions, enabling further performance improvements in specific aspects. This work presents an efficient and scalable enhancement to ADAPT-VQE, mitigating the core obstacles that impede its practical implementation in the field of molecular quantum chemistry.

quant-ph↗

arXiv2025

Hamiltonian-Informed Point Group Symmetry-Respecting Ansatz for Variational Quantum Eigensolver

Solving molecular energy levels via the Variational Quantum Eigensolver (VQE) algorithm represents one of the most promising applications for demonstrating practically meaningful quantum advantage in the noisy intermediate-scale quantum (NISQ) era. To strike a balance between ansatz complexity and computational stability in VQE calculations, we propose the HiUCCSD, a novel symmetry-respecting ansatz engineered from the intrinsic information of the Hamiltonian. We theoretically prove the effectiveness of HiUCCSD within the scope of Abelian point groups. Furthermore, we compare the performance of HiUCCSD and the established SymUCCSD via VQE and Adaptive Derivative-Assembled Pseudo-Trotter (ADAPT)-VQE numerical experiments on ten molecules with distinct point groups. The results show that HiUCCSD achieves equivalent performance to SymUCCSD for Abelian point group molecules, while avoiding the potential performance failure of SymUCCSD in the case of non-Abelian point group molecules. Across the studied molecular systems, HiUCCSD cuts the parameter count by 18%-83% for VQE and reduces the excitation operator pool size by 27%-84% for ADAPT-VQE, as compared with the UCCSD ansatz. With enhanced robustness and broader applicability, HiUCCSD offers a new ansatz option for advancing large-scale molecular VQE implementation.

physics.chem-ph↗

arXiv2025

Gradient-Based Excitation Filter for Molecular Ground-State Simulation

Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still faces significant challenges due to excessive circuit depth. This paper introduces a method to efficiently simplify the Unitary Coupled-Cluster with Single and Double Excitations (UCCSD) ansatz on classical computers. We propose to estimate the correlation energy contributions of excitations using their gradients at Hartree-Fock state, supported by a theoretical proof. For molecular systems with $K$ orbitals, these gradients can be obtained with complexity only $O(K^8)$, which can be efficiently implemented on classical computers, especially in parallel. By sorting and truncating the excitations based on these gradients, the simplified ansatz can be obtained immediately, avoiding the challenging task of optimizing ansatz structure on a quantum computer. Furthermore, we introduce a strategy to indirectly identify critical excitations through spin-adapted constraints, reducing gradient computations by $60\%$. Numerical experiments on prototype molecular systems (H${_4}$, HF, H${_2}$O, BeH${_2}$ and NH$_3$) demonstrate that our approach achieves up to $46\%$ parameter decrease, $60\%$ circuit depth reduction and $678\times$ runtime speedup compared to the state-of-the-art ADAPT-VQE algorithm, enabling significantly more compact quantum circuits with enhanced near-term feasibility.

quant-ph↗