Integration of Variational Quantum Algorithms into Atomistic Simulation Workflows
Institute for Physical and Theoretical Chemistry, Bremen Center for Computational Materials Science University of Bremen and MAPEX Center for Materials and Processes（不莱梅大学物理与理论化学研究所、不莱梅计算材料科学中心以及材料与过程MAPEX中心）
In this work, we present the integration of Qiskit Nature's quantum chemistry solvers into the Atomic Simulation Environment (ASE), enabling hybrid quantum-classical workflows for force-driven atomistic simulations. This coupling allows the use of the Variational Quantum Eigensolver (VQE) and its adaptive variant (ADAPT-VQE) not only for ground-state energy calculations, but also for geometry optimisation, vibrational frequency analysis, strain evaluation, and molecular dynamics, all managed through ASE's calculator interface. By applying ADAPT-VQE to multi-electron systems such as BeH2, we obtain vibrational and structural properties in close agreement with high-level classical CCSD calculations within the same minimal basis. These results demonstrate that adaptive variational quantum algorithms can deliver stable and chemically meaningful forces within an atomistic modelling workflow, enabling downstream applications such as molecular dynamics and active-learning accelerated simulations.
Variational Quantum Eigensolver for Real-World Finance: Scalable Solutions for Dynamic Portfolio Optimization Problems
Global Data Quantum；Universidad de Deusto（德乌斯托大学）；BBVA Quantum（BBVA量子）；IBM Quantum, IBM Thomas J Watson Research Center（IBM量子，IBM托马斯·J·沃森研究中心）；IBM Quantum, IBM Spain（IBM量子，IBM西班牙）
Toward Quantum Utility in Correlated Topological Matter: Variational Preparation of Fractional Quantum Hall Manifolds
Donostia International Physics Center (DIPC)（圣塞巴斯蒂安国际物理中心）；University of the Basque Country (UPV/EHU)（巴斯克大学）；Mondragon Unibertsitatea（蒙德拉贡大学）；TECNALIA（泰克纳利亚研究中心）；IMDEA Nanoscience（IMDEA纳米科学研究所）；Centro de Física de Materiales (CFM-MPC), CSIC-UPV/EHU（材料物理中心（CSIC-巴斯克大学））
NAPA: Intermediate-level Variational Native-pulse Ansatz for Variational Quantum Algorithms
University of Notre Dame（圣母大学）；Purdue University（普渡大学）；University of California, Berkeley（加州大学伯克利分校）；Massachusetts Institute of Technology（麻省理工学院）；Rutgers University（罗格斯大学）；Georgia Institute of Technology（佐治亚理工学院）；Yale University（耶鲁大学）；University of Chicago（芝加哥大学）
N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical
