Cover Image

Large-scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Hao, Yajie, Ding, Qiming, Wang, Xiaoting, Yuan, Xiao
Format:	Preprint
Published:	2025
Subjects:	Quantum Physics Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Constraint-Aware Quantum Optimization via Hamming Weight Operators
by: Hao, Yajie, et al.
Published: (2026)

The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
by: Graves, Vincent, et al.
Published: (2023)

Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
by: Li, Tianyi, et al.
Published: (2025)

Mixed Quantum/Classical Theory (MQCT) Approach to the Dynamics of Molecule-Molecule Collisions in Complex Systems
by: Joy, Carolin, et al.
Published: (2023)

Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers
by: Zhao, Luning, et al.
Published: (2025)

Classically Driven Hybrid Quantum Algorithms with Sequential Givens Rotations for Reduced Measurement Cost
by: Mokhtar, Benjamin, et al.
Published: (2026)

Manipulating Two-Photon Absorption of Molecules through Efficient Optimization of Entangled Light
by: Giri, Sajal Kumar, et al.
Published: (2024)

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications
by: Verma, Shreya, et al.
Published: (2025)

PALQO: Physics-informed Model for Accelerating Large-scale Quantum Optimization
by: Huang, Yiming, et al.
Published: (2025)

Quadruply Bonded Mo$_2$ Molecules Acting as an Inborn Emitter-Resonator Quantum System in Free Space
by: Meng, Miao, et al.
Published: (2024)

Can a Quantum Computer Simulate Nuclear Magnetic Resonance Spectra Better than a Classical One?
by: Fratus, Keith R., et al.
Published: (2025)

Hybrid Quantum Algorithms for Computational Chemistry: Application to the Pyridine-Li ion Complex
by: Ghasemi, Fatemeh, et al.
Published: (2026)

Classically Prepared, Quantumly Evolved: Hybrid Algorithm for Molecular Spectra
by: Santini, Alessandro, et al.
Published: (2025)

Unitary Basis Transformations in Mixed Quantum-Classical Dynamics
by: Miyazaki, Ken, et al.
Published: (2024)

Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules
by: Ha, Jong-Kwon, et al.
Published: (2024)

Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces
by: Preston, Riley J., et al.
Published: (2024)

Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
by: Jensen, Phillip W. K., et al.
Published: (2023)

Parallel iQCC Enables 200 Qubit Scale Quantum Chemistry on Accelerated Computing Platforms Surpassing Classical Benchmarks in Ruthenium Catalysts
by: Jenab, Seyyed Mehdi Hosseini, et al.
Published: (2026)

Classical Pre-optimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
by: Mullinax, J. Wayne, et al.
Published: (2024)

Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
by: Nagy, Dániel, et al.
Published: (2024)

Negative Marginal Densities in Mixed Quantum-Classical Liouville Dynamics
by: Gu, Kai, et al.
Published: (2025)

Mixed Quantum-Classical Dynamics Yields Anharmonic Rabi Oscillations
by: Hsieh, Ming-Hsiu, et al.
Published: (2025)

A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
by: Li, Weitang, et al.
Published: (2024)

Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems
by: Shiota, Tomoya, et al.
Published: (2025)

Hybrid Quantum--Classical Machine Learning Potential with Variational Quantum Circuits
by: Willow, Soohaeng Yoo, et al.
Published: (2025)

On the Simulation of Conical Intersections in Water and Methanimine Molecules Via Variational Quantum Algorithms
by: Belaloui, Samir, et al.
Published: (2025)

An Efficient scaled opposite-spin MP2 method for periodic systems
by: Haritan, Idan, et al.
Published: (2025)

Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
by: Patra, Ashish Kumar, et al.
Published: (2025)

Universal Structure of Computing Moments for Exact Quantum Dynamics: Application to Arbitrary System-Bath Couplings
by: Bi, Rui-Hao, et al.
Published: (2025)

MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
by: Hennefarth, Matthew R., et al.
Published: (2025)

Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT
by: Rayabharam, Archith, et al.
Published: (2025)

Computationally Efficient Molecular Integrals of Solid Harmonic Gaussian Orbitals Using Quantum Entanglement of Angular Momentum
by: Hu, Hang, et al.
Published: (2024)

Accelerating Fermionic System Simulation on Quantum Computers
by: Li, Qing-Song, et al.
Published: (2025)

Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear Forces
by: Goings, Joshua J., et al.
Published: (2025)

Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
by: Bidart, Alan, et al.
Published: (2025)

The Basics of Quantum Computing for Chemists
by: Claudino, Daniel
Published: (2022)

Quantum Machine Learning of Molecular Energies with Hybrid Quantum-Neural Wavefunction
by: Li, Weitang, et al.
Published: (2025)

Enhancing Density Functional Theory for Static Correlation in Large Molecules
by: Gibney, Daniel, et al.
Published: (2024)

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations using Multireference Perturbation Theory: Application to Aromatic Molecules
by: Shirai, Soichi, et al.
Published: (2025)

Improved Optimization for the Neural-network Quantum States and Tests on the Chromium Dimer
by: Li, Xiang, et al.
Published: (2024)