The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a GPU-accelerated quantum simulator (cuQuantum) to perform the electron correlation part of the FMO calculation as unitary coupled-cluster singles and doubles (UCCSD) with the variational quantum eigensolver (VQE) for hydrogen-bonded (FH)$_3$ and (FH)$_2$-H$_2$O systems with the STO-3G basis set. VQE-UCCD calculations were performed using both canonical and localized MO sets, and the results were examined from the point of view of size-consistency and orbital-invariance affected by the Trotter error. It was found that the use of localized MO leads to better results, especially for (FH)$_2$-H$_2$O. The GPU acceleration was substantial for the simulations with larger numbers of qubits, and was about a factor of 6.7--7.7 for 18 qubit systems.
Towards the simulation of transition-metal oxides of the cathode battery materials using VQE methods
变分量子本征求解器（VQE）是一种混合量子-经典技术，它利用噪声中间尺度量子（NISQ）硬件来获得模型哈密顿量的最小本征值。到目前为止，VQE已被用于模拟凝聚态系统以及小分子的量子化学。在这项工作中，我们采用VQE方法来获得基态能量的LiCoO $_2$，一个候选的过渡金属氧化物用于电池阴极。我们模拟了Li $_2$ Co $_2$ O $_4$和Co $_2$ O $_4$气相模型，它们分别代表锂离子电池放电和充电期间的锂化和去锂化状态。使用一个单一的参考状态的状态向量模拟器进行计算，三个不同的试验波函数：酉耦合集群单打和双打（UCCSD），酉耦合集群广义单打和双打（UCCGSD）和k-酉对耦合集群广义单打和双打（k-UpCCGSD）。分析了电路深度、两量子比特纠缠门和波函数参数等方面的资源。我们发现，k=5的k-UpCCGSD产生类似于UCCSD的结果，但成本较低。最后，VQE方法的性能基准对经典的波函数为基础的方法，如耦合簇单和双（CCSD）和完整的主动空间组态相互作用（CASCI）。我们的结果表明，VQE方法定量地同意从CCSD得到的结果。然而，与CASCI结果的比较清楚地表明，先进的试验波函数可能是必要的，以捕捉多参考特性，以及从高层次的电子激发出现的相关性。
Hamiltonian-Informed Point Group Symmetry-Respecting Ansatz for Variational Quantum Eigensolver
Chinese Academy of Sciences（中国科学院）；Institute of Software, Chinese Academy of Sciences（中国科学院软件研究所）；College of Physical Science and Technology, Xinjiang University（新疆大学物理科学与技术学院）；Arclight Quantum Co., LTD.（阿刻莱特量子科技有限公司）
Benchmarking the Impact of Active Space Selection on the VQE Pipeline for Quantum Drug Discovery
QureGenAI(aka AceMapAI) Suzhou Biotechnology Co.,Ltd（聚元基因（又名爱科迈）苏州生物科技有限公司）；China Pharmaceutical University（中国药科大学）；Ningbo University of Technology（宁波工程学院）；Tencent Quantum Lab（腾讯量子实验室）；China Mobile (Suzhou) Software Technology Company Limited（中国移动（苏州）软件技术有限公司）
Can Chemically Inspired Parameter Initialization Mitigate Barren Plateaus in Variational Quantum Eigensolvers?
Guangdong Basic Research Center of Excellence for Aggregate Science, School of Science and Engineering, The Chinese University of Hong Kong (Shenzhen)（广东聚合科学卓越研究中心，科学与工程学部，香港中文大学（深圳））；School of Physical and Chemical Sciences, Queen Mary University of London（物理与化学科学学院，伦敦大学玛丽女王学院）
Quantum Orbital-Optimized Unitary Coupled Cluster Methods in the Strongly Correlated Regime: Can Quantum Algorithms Outperform their Classical Equivalents?
Benchmarking VQE Configurations: Architectures, Initializations, and Optimizers for Silicon Ground State Energy
eBRAIN Lab, Division of Engineering, New York University Abu Dhabi (NYUAD), Abu Dhabi, UAE（纽约大学阿布扎赫（NYUAD））；Center for Quantum and Topological Systems (CQTS), NYUAD Research Institute, NYUAD, Abu Dhabi, UAE（纽约大学阿布扎赫研究机构）
Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
Qclairvoyance Quantum Labs（Qclairvoyance量子实验室）；Indian Institute of Technology Bombay（孟买印度理工学院）；The University of Arizona（亚利桑那大学）；SRM Institute of Science and Technology（SRM科学与技术学院）
