A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
arXiv:2506.19337 · doi:10.1021/acs.jctc.5c01038
Abstract
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25--100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, for instance, multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.
References in corpus (108)
- Quantum Computing in the NISQ era and beyond
- A variational eigenvalue solver on a quantum processor
- Gaussian Quantum Information
- Variational Quantum Algorithms
- Surface codes: Towards practical large-scale quantum computation
- Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
- Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
- Circuit Quantum Electrodynamics
- Perspective on density functional theory
- Quantum computational chemistry
- Improved Simulation of Stabilizer Circuits
- Quantum Chemistry in the Age of Quantum Computing
- Simulated Quantum Computation of Molecular Energies
- Trapped-Ion Quantum Computing: Progress and Challenges
- Predicting Many Properties of a Quantum System from Very Few Measurements
- Suppressing quantum errors by scaling a surface code logical qubit
- Logical quantum processor based on reconfigurable atom arrays
- An adaptive variational algorithm for exact molecular simulations on a quantum computer
- Hamiltonian Simulation by Qubitization
- Quantum algorithms for quantum chemistry and quantum materials science
- Optimal Hamiltonian Simulation by Quantum Signal Processing
- Elucidating Reaction Mechanisms on Quantum Computers
- Power of data in quantum machine learning
- Hartree-Fock on a superconducting qubit quantum computer
- Quantum error correction below the surface code threshold
- How to factor 2048 bit RSA integers in 8 hours using 20 million noisy qubits
- Quantum Error Mitigation
- Toward the first quantum simulation with quantum speedup
- Density matrix embedding: A simple alternative to dynamical mean-field theory
- Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States
- Qudits and high-dimensional quantum computing
- Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
- Real-time quantum error correction beyond break-even
- Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
- A compact ion-trap quantum computing demonstrator
- A quantum memory with near-millisecond coherence in circuit QED
- Automated Selection of Active Orbital Spaces
- IBM Q Experience as a versatile experimental testbed for simulating open quantum systems
- Quantum embedding theories
- Even more efficient quantum computations of chemistry through tensor hypercontraction
- Quantum computing enhanced computational catalysis
- Engineered Dissipation for Quantum Information Science
- Accelerated Variational Quantum Eigensolver
- Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization
- Unbiasing Fermionic Quantum Monte Carlo with a Quantum Computer
- Arbitrary accuracy iterative phase estimation algorithm as a two qubit benchmark
- Efficient multiphoton sampling of molecular vibronic spectra on a superconducting bosonic processor
- Fast Semistochastic Heat-Bath Configuration Interaction
- Accelerating computational materials discovery with artificial intelligence and cloud high-performance computing: from large-scale screening to experimental validation
- Quantum Simulation of Open Quantum Systems Using a Unitary Decomposition of Operators
- Quantum Krylov subspace algorithms for ground and excited state energy estimation
- The Delicate Balance of Static and Dynamic Electron Correlation
- autoCAS: a program for fully automated multi-configurational calculations
- A Jastrow-type decomposition in quantum chemistry for low-depth quantum circuits
- Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
- Quantum Power Method by a Superposition of Time-Evolved States
- Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
- Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
- Does provable absence of barren plateaus imply classical simulability?
- Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in VQE
- Systematic electronic structure in the cuprate parent state from quantum many-body simulations
- Breaking the entanglement barrier: Tensor network simulation of quantum transport
- Variational Quantum Eigensolver with Reduced Circuit Complexity
- Recovering noise-free quantum observables
- Quantum Error Correction of Qudits Beyond Break-even
- Exponential quantum speedup in simulating coupled classical oscillators
- Wave function Ansatz (but Periodic) Networks and the Homogeneous Electron Gas
- Benchmarking of Different Optimizers in the Variational Quantum Algorithms for Applications in Quantum Chemistry
- Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
- Noise-assisted digital quantum simulation of open systems
- Integrating Quantum Computing Resources into Scientific HPC Ecosystems
- Accurate many-body electronic structure near the basis set limit: application to the chromium dimer
- Demonstrating Bayesian Quantum Phase Estimation with Quantum Error Detection
- Quantum computing for chemistry and physics applications from a Monte Carlo perspective
- Quantum simulations of excited states with active-space downfolded Hamiltonians
- Beyond NISQ: The Megaquop Machine
- Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry
- Quantum simulator to emulate lower dimensional molecular structure
- Sub-system quantum dynamics using coupled cluster downfolding techniques
- Quantum computed moments correction to variational estimates
- Quantum utility -- definition and assessment of a practical quantum advantage
- Quantum simulation of exact electron dynamics can be more efficient than classical mean-field methods
- Unitary Selective Coupled-Cluster Method
- NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
- Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions
- A Theory for Colors of Strongly Correlated Electronic Systems
- Improving the accuracy and efficiency of quantum connected moments expansions
- Quantum simulations employing connected moments expansions
- Coupled Cluster Downfolding Methods: the effect of double commutator terms on the accuracy of ground-state energies
- Statistical phase estimation and error mitigation on a superconducting quantum processor
- A quantum algorithm for solving open system dynamics on quantum computers using noise
- Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
- Quantum simulation of battery materials using ionic pseudopotentials
- Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
- Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing
- Fault-tolerant quantum algorithms for quantum molecular systems: A survey
- Sub-system self-consistency in coupled cluster theory
- Improved variational quantum eigensolver via quasi-dynamical evolution
- Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
- A new "gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
- A backend-agnostic, quantum-classical framework for simulations of chemistry in C++
- Quantum algorithms for generator coordinate methods
- Simulation of open quantum systems via low-depth convex unitary evolutions
- An Iterative Method to Improve the Precision of Quantum Phase Estimation Algorithm
- Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method
- Capturing Multireference Excited States by Constrained DFT
- Tensor networks and efficient descriptions of classical data
- DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF molecules
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- Three ways to share a QPU: Scheduling strategies for hybrid Quantum-HPC applications
- Rovibrational energy levels of HO by quantum computing
- Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions