Quantum computational chemistry

Abstract

One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state physics, transition metal catalysis, or certain biochemical reactions. In turn, this increased understanding may help us to refine, and perhaps even one day design, new compounds of scientific and industrial importance. However, building a sufficiently large quantum computer will be a difficult scientific challenge. As a result, developments that enable these problems to be tackled with fewer quantum resources should be considered very important. Driven by this potential utility, quantum computational chemistry is rapidly emerging as an interdisciplinary field requiring knowledge of both quantum computing and computational chemistry. This review provides a comprehensive introduction to both computational chemistry and quantum computing, bridging the current knowledge gap. We review the major developments in this area, with a particular focus on near-term quantum computation. Illustrations of key methods are provided, explicitly demonstrating how to map chemical problems onto a quantum computer, and solve them. We conclude with an outlook for this nascent field.

Major updates: improvements to introduction and future work sections, added examples throughout, added additional references, streamlined sections on near-term approaches

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• The prospects of quantum computing in computational molecular biology
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• Fundamental limits of quantum error mitigation
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• Hardware-efficient variational quantum algorithms for time evolution
• Resource-efficient digital quantum simulation of $d$-level systems for photonic, vibrational, and spin-$s$ Hamiltonians
• Variational Quantum State Eigensolver
• Application-Oriented Performance Benchmarks for Quantum Computing
• Robust shadow estimation
• Hardware efficient quantum simulation of non-abelian gauge theories with qudits on Rydberg platforms
• Exponential Error Suppression for Near-Term Quantum Devices
• Qubit-excitation-based adaptive variational quantum eigensolver
• Hybrid quantum-classical algorithms in the noisy intermediate-scale quantum era and beyond
• TensorCircuit: a Quantum Software Framework for the NISQ Era
• Drug design on quantum computers
• Efficient measure for the expressivity of variational quantum algorithms
• An Adaptive Optimizer for Measurement-Frugal Variational Algorithms
• Adaptive Variational Quantum Dynamics Simulations
• Measurements as a roadblock to near-term practical quantum advantage in chemistry: resource analysis
• Quantum Solver of Contracted Eigenvalue Equations for Scalable Molecular Simulations on Quantum Computing Devices
• Fault-Tolerant Quantum Simulations of Chemistry in First Quantization
• Quantum Software Engineering: Landscapes and Horizons
• Hybrid quantum neural network for drug response prediction
• Efficient quantum circuits for quantum computational chemistry
• Quantum Krylov subspace algorithms for ground and excited state energy estimation
• Time-dependent Hamiltonian simulation with $L^1$-norm scaling
• Many-body physics in the NISQ era: quantum programming a discrete time crystal
• Error-Mitigated Quantum Gates Exceeding Physical Fidelities in a Trapped-Ion System
• Classical Optimizers for Noisy Intermediate-Scale Quantum Devices
• Learning to Measure: Adaptive Informationally Complete Generalized Measurements for Quantum Algorithms
• Quantum Variational Optimization of Ramsey Interferometry and Atomic Clocks
• Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules
• Quantum Power Method by a Superposition of Time-Evolved States
• Observation of separated dynamics of charge and spin in the Fermi-Hubbard model
• Neural Predictor based Quantum Architecture Search
• Quantum Computing for Molecular Biology
• Hardware Efficient Quantum Algorithms for Vibrational Structure Calculations
• Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
• Fermionic quantum processing with programmable neutral atom arrays
• Theoretical and Experimental Perspectives of Quantum Verification
• Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation
• Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
• Calculation of the Green's function on near-term quantum computers
• Evaluating the noise resilience of variational quantum algorithms
• A Tutorial on Quantum Master Equations: Tips and tricks for quantum optics, quantum computing and beyond
• Advances in silicon quantum photonics
• Classically optimized Hamiltonian simulation
• Simulating Quantum Materials with Digital Quantum Computers
• Quantum simulation with hybrid tensor networks
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• A measurement-based variational quantum eigensolver
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• Quantum Assisted Simulator
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• Hybrid quantum-classical machine learning for generative chemistry and drug design
• Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers
• Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
• Speeding up Learning Quantum States through Group Equivariant Convolutional Quantum Ansätze
• Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor
• The MQT Handbook: A Summary of Design Automation Tools and Software for Quantum Computing
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• General quantum algorithms for Hamiltonian simulation with applications to a non-Abelian lattice gauge theory
• Noise-assisted digital quantum simulation of open systems
• Overhead for simulating a non-local channel with local channels by quasiprobability sampling
• Performing SU($d$) operations and rudimentary algorithms in a superconducting transmon qudit for $d=3$ and $d=4$
• Integrating Quantum Computing Resources into Scientific HPC Ecosystems
• Quantum Computing: An Overview Across the System Stack
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• Quantum simulation of gauge theory via orbifold lattice
• Robust resource-efficient quantum variational ansatz through evolutionary algorithm
• Benchmarking adaptive variational quantum eigensolvers
• Chemistry on quantum computers with virtual quantum subspace expansion
• Polymer Physics by Quantum Computing
• Accessing ground state and excited states energies in many-body system after symmetry restoration using quantum computers
• Quantum computation of molecular response properties
• Optimized Low-Depth Quantum Circuits for Molecular Electronic Structure using a Separable Pair Approximation
• Variational Quantum Algorithm for Non-equilibrium Steady States
• Variational quantum simulations of stochastic differential equations
• A universal neutral-atom quantum computer with individual optical addressing and non-destructive readout
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• Qubit-efficient encoding scheme for quantum simulations of electronic structure
• A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory
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• Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue Solver
• Natural Evolutionary Strategies for Variational Quantum Computation
• Simulating the electronic structure of spin defects on quantum computers
• Application-Motivated, Holistic Benchmarking of a Full Quantum Computing Stack
• Demonstrating Bayesian Quantum Phase Estimation with Quantum Error Detection
• Towards large-scale quantum optimization solvers with few qubits
• Qubit-efficient encoding schemes for binary optimisation problems
• Quantum phase estimation for a class of generalized eigenvalue problems
• Variational quantum algorithm for molecular geometry optimization
• A variational quantum eigensolver for dynamic correlation functions
• Digital Simulation of Topological Matter on Programmable Quantum Processors
• Practical distributed quantum information processing with LOCCNet
• Large-scale quantum approximate optimization on non-planar graphs with machine learning noise mitigation
• Ancilla-free implementation of generalized measurements for qubits embedded in a qudit space
• Quantum Simulation of Nuclear Inelastic Scattering
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• Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers
• Digital quantum simulation of molecular dynamics and control
• Approximating many-body quantum states with quantum circuits and measurements
• Electronic structure with direct diagonalization on a D-Wave quantum annealer
• Quantum Error Mitigated Classical Shadows
• Unimon qubit
• Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry
• Preparing Bethe Ansatz Eigenstates on a Quantum Computer
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• Trainability Enhancement of Parameterized Quantum Circuits via Reduced-Domain Parameter Initialization
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation
• Simulating Chemistry on Bosonic Quantum Devices
• Bayesian Quantum Multiphase Estimation Algorithm
• Ground-state energy estimation of the water molecule on a trapped ion quantum computer
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• Optimal Qubit Mapping with Simultaneous Gate Absorption
• Implementing any Linear Combination of Unitaries on Intermediate-term Quantum Computers
• A semi-agnostic ansatz with variable structure for quantum machine learning
• Perturbative quantum simulation
• Exponential data encoding for quantum supervised learning
• Accelerated quantum Monte Carlo with mitigated error on noisy quantum computer
• Vacuum-gap transmon qubits realized using flip-chip technology
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• Molecule-specific Uncertainty Quantification in Quantum Chemical Studies
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• Real-Time Krylov Theory for Quantum Computing Algorithms
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• Generalized Quantum Assisted Simulator
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• On the complexity of implementing Trotter steps
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• Quantum computation of silicon electronic band structure
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• Avoiding symmetry roadblocks and minimizing the measurement overhead of adaptive variational quantum eigensolvers
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• Hamiltonian operator approximation for energy measurement and ground state preparation
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• Performance analysis of multi-shot shadow estimation
• Applying quantum approximate optimization to the heterogeneous vehicle routing problem
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• Demonstration of a parity-time symmetry breaking phase transition using superconducting and trapped-ion qutrits
• Single Shot i-Toffoli Gate in Dispersively Coupled Superconducting Qubits
• Simulating Time Evolution with Fully Optimized Single-Qubit Gates on Parameterized Quantum Circuits
• Molecular Excited State Calculations with Adaptive Wavefunctions on a Quantum Eigensolver Emulation: Reducing Circuit Depth and Separating Spin States
• The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry
• Pairwise tomography networks for many-body quantum systems
• Strong Error Bounds for Trotter & Strang-Splittings and Their Implications for Quantum Chemistry
• QDB: From Quantum Algorithms Towards Correct Quantum Programs
• Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers
• Training variational quantum algorithms with random gate activation
• Quantum computing critical exponents
• Evaluation of Parameterized Quantum Circuits with Cross-Resonance Pulse-Driven Entanglers
• Generic detection-based error-mitigation using quantum autoencoders
• Error mitigation with Clifford quantum-circuit data
• Quantum neural networks force fields generation
• The Basics of Quantum Computing for Chemists
• Experimental Quantum Simulation of Chemical Dynamics
• Array Antenna Power Pattern Analysis Through Quantum Computing
• Experimental Bayesian calibration of trapped ion entangling operations
• Quantum algorithms for grid-based variational time evolution
• Group-theoretic error mitigation enabled by classical shadows and symmetries
• AGP-based unitary coupled cluster theory for quantum computers
• Automated Quantum Circuit Design with Nested Monte Carlo Tree Search
• Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
• Low-depth Hamiltonian Simulation by Adaptive Product Formula
• Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models
• The XYZ${}^2$ hexagonal stabilizer code
• Dual Exponential Coupled Cluster Theory: Unitary Adaptation, Implementation in the Variational Quantum Eigensolver Framework and Pilot Applications
• Second-quantized fermionic operators with polylogarithmic qubit and gate complexity
• Recent advances in high-dimensional mode-locked quantum frequency combs
• Schrödinger-Heisenberg Variational Quantum Algorithms
• Charge and spin response functions on a quantum computer: applications to molecules
• Sampling Overhead Analysis of Quantum Error Mitigation: Uncoded vs. Coded Systems
• Classical Simulation of Noncontextual Pauli Hamiltonians
• Quantum simulation of battery materials using ionic pseudopotentials
• Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems
• Shallow unitary decompositions of quantum Fredkin and Toffoli gates for connectivity-aware equivalent circuit averaging
• Using Differential Evolution to avoid local minima in Variational Quantum Algorithms
• Calculating nonadiabatic couplings and Berry's phase by variational quantum eigensolvers
• OneQ: A Compilation Framework for Photonic One-Way Quantum Computation
• TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
• Exploiting fermion number in factorized decompositions of the electronic structure Hamiltonian
• Cooper-Pair Condensates with Non-Classical Long-Range Order on Quantum Devices
• Encoding-Independent Optimization Problem Formulation for Quantum Computing
• Quantum battery based on dipole-dipole interaction and external driving field
• Recompilation-enhanced simulation of electron-phonon dynamics on IBM Quantum computers
• Synthesizing efficient circuits for Hamiltonian simulation
• Efficient quantum imaginary time evolution by drifting real time evolution: an approach with low gate and measurement complexity
• Topological-Graph Dependencies and Scaling Properties of a Heuristic Qubit-Assignment Algorithm
• Mitigating algorithmic errors in quantum optimization through energy extrapolation
• Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
• Multiscale Embedding for Quantum Computing
• Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing
• Post-Hartree-Fock method in Quantum Chemistry for Quantum Computer
• Probabilistic Interpolation of Quantum Rotation Angles
• Quantum computation of nuclear observables involving linear combination of unitary operators
• Fault-tolerant quantum algorithms for quantum molecular systems: A survey
• Simulating the same physics with two distinct Hamiltonians
• Quantum version of the k-NN classifier based on a quantum sorting algorithm
• Nuclear scattering via quantum computing
• Efficient Two-Electron Ansatz for Benchmarking Quantum Chemistry on a Quantum Computer
• Quantum algorithms for scientific computing
• Non-Equilibrium Dynamics of a Dissipative Two-Site Hubbard Model Simulated on IBM Quantum Computers
• What Can Quantum Information Theory Offer to Quantum Chemistry?
• Quantum-assisted Monte Carlo algorithms for fermions
• Variational Quantum Eigensolver for SU($N$) Fermions
• Direct Observation of Collective Electronuclear Modes About a Quantum Critical Point
• Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data
• What the foundations of quantum computer science teach us about chemistry
• Quantum simulations of molecular systems with intrinsic atomic orbitals
• Efficient Quantum Simulation of Open Quantum System Dynamics on Noisy Quantum Computers
• Sampling Rare Conformational Transitions with a Quantum Computer
• Variational quantum solver employing the PDS energy functional
• Discretized quantum adiabatic process for free fermions and comparison with the imaginary-time evolution
• Variational Quantum-Neural Hybrid Error Mitigation
• High-efficiency arbitrary quantum operation on a high-dimensional quantum system
• Gutzwiller wave function on a digital quantum computer
• Q${}^2$Chemistry: A quantum computation platform for quantum chemistry
• Synergetic quantum error mitigation by randomized compiling and zero-noise extrapolation for the variational quantum eigensolver
• Relaxation of a Stationary State on a Quantum Computer Yields Unique Spectroscopic Fingerprint of the Computer's Noise
• Average-case Speedup for Product Formulas
• Measurement-Based Time Evolution for Quantum Simulation of Fermionic Systems
• Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation
• A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
• Benchmarking the Variational Quantum Eigensolver through Simulation of the Ground State Energy of Prebiotic Molecules on High-Performance Computers
• Optimal scheduling in probabilistic imaginary-time evolution on a quantum computer
• Low-depth simulations of fermionic systems on square-grid quantum hardware
• Atom-Orbital Qubits under Holonomic Quantum Control
• Fermionic correlation functions from randomized measurements in programmable atomic quantum devices
• Continuous Hamiltonian dynamics on digital quantum computers without discretization error
• Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations
• Gutzwiller wave function on a quantum computer using a discrete Hubbard-Stratonovich transformation
• What can we learn from quantum convolutional neural networks?
• Impact of decoherence on the fidelity of quantum gates leaving the computational subspace
• Quantum Gaussian filter for exploring ground-state properties
• Multi-Level Variational Spectroscopy using a Programmable Quantum Simulator
• Quantum Generative Models for Small Molecule Drug Discovery
• Efficient and precise quantum simulation of ultra-relativistic quark-nucleus scattering
• Quantum Computing and Tensor Networks for Laminate Design: A Novel Approach to Stacking Sequence Retrieval
• EHA: Entanglement-variational Hardware-efficient Ansatz for Eigensolvers
• Overhead-constrained circuit knitting for variational quantum dynamics
• Phase-Sensitive Quantum Measurement without Controlled Operations
• Control of the $ZZ$ coupling between Kerr-cat qubits via transmon couplers
• Critical behavior of Ising model by preparing thermal state on quantum computer
• Validating quantum-supremacy experiments with exact and fast tensor network contraction
• Tensor-network-assisted variational quantum algorithm
• Noise-Resistant Quantum State Compression Readout
• Exponentially faster implementations of Select(H) for fermionic Hamiltonians
• Randomized adaptive quantum state preparation
• Variational quantum iterative power algorithms for global optimization
• VQE Method: A Short Survey and Recent Developments
• Benchmarking quantum gates and circuits
• Automatic quantum circuit encoding of a given arbitrary quantum state
• Quantum-selected configuration interaction with time-evolved state
• Quantum Gaussian process model of potential energy surface for a polyatomic molecule
• Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
• Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers
• Numerical hardware-efficient variational quantum simulation of a soliton solution
• Efficient quantum algorithm to simulate open systems through a single environmental qubit
• Hybrid quantum-classical algorithms for solving quantum chemistry in Hamiltonian-wavefunction space
• Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer
• On the sampling complexity of open quantum systems
• Algorithmic Shadow Spectroscopy
• Learning fermionic correlations by evolving with random translationally invariant Hamiltonians
• Molecular Dynamics on Quantum Annealers
• Doubling the order of approximation via the randomized product formula
• Quantum Chemistry Calculations using Energy Derivatives on Quantum Computers
• Optical Indistinguishability via Twinning Fields
• Inferring physical properties of symmetric states from the fewest copies
• Measurement-free fault-tolerant logical zero-state encoding of the distance-three nine-qubit surface code in a one-dimensional qubit array
• Variational quantum eigensolver with linear depth problem-inspired ansatz for solving portfolio optimization in finance
• Real-time chiral dynamics at finite temperature from quantum simulation
• Beyond MP2 initialization for unitary coupled cluster quantum circuits
• Quantum Gram-Schmidt Processes and Their Application to Efficient State Read-out for Quantum Algorithms
• A Quantum Computing Implementation of Nuclear-Electronic Orbital (NEO) Theory: Towards an Exact pre-Born-Oppenheimer Formulation of Molecular Quantum Systems
• Partitioning Quantum Chemistry Simulations with Clifford Circuits
• Complementarity between Success Probability and Coherence in Grover Search Algorithm
• Learning ground states of gapped quantum Hamiltonians with Kernel Methods
• Quantum simulation of colour in perturbative quantum chromodynamics
• Physically motivated improvements of Variational Quantum Eigensolvers
• Natural orbitals and sparsity of quantum mutual information
• State-independent Nonadiabatic Geometric Quantum Gates
• Hardware-Tailored Diagonalization Circuits
• Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
• Quantum Atom Optics: Theory and Applications to Quantum Technology
• Quantum state preparation for multivariate functions
• Simulation of a Diels-Alder Reaction on a Quantum Computer
• Solving an Industrially Relevant Quantum Chemistry Problem on Quantum Hardware
• Coarse grained intermolecular interactions on quantum processors
• Localized Virtual Purification
• Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
• Simulating open quantum systems with giant atoms
• Entanglement transitivity problems
• Experimental demonstration of a high-fidelity virtual two-qubit gate
• Quantum annealing with twisted fields
• Adiabatic quantum algorithm for artificial graphene
• The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
• Quantum Amplitude Estimation in the Presence of Noise
• High-fidelity superconducting quantum processors via laser-annealing of transmon qubits
• Excited-state molecular dynamics simulation based on variational quantum algorithms
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Can shallow quantum circuits scramble local noise into global white noise?
• Identification of topological phases using classically-optimized variational quantum eigensolver
• Analytical formulation of the second-order derivative of energy for orbital-optimized variational quantum eigensolver: application to polarizability
• Quantum Eigenvector Continuation for Chemistry Applications
• Layering and subpool exploration for adaptive Variational Quantum Eigensolvers: Reducing circuit depth, runtime, and susceptibility to noise
• Extending the reach of quantum computing for materials science with machine learning potentials
• Quantum-machine-assisted Drug Discovery
• Quantum Brain Networks: a Perspective
• Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
• Quantum Quantitative Trading: High-Frequency Statistical Arbitrage Algorithm
• Quantum supremacy and quantum phase transitions
• Benchmarking the Variational Quantum Eigensolver using different quantum hardware
• Quantum Computation for Predicting Electron and Phonon Properties of Solids
• Enabling Accuracy-Aware Quantum Compilers using Symbolic Resource Estimation
• Near-term Efficient Quantum Algorithms for Entanglement Analysis
• How to Sum and Exponentiate Hamiltonians in ZXW Calculus
• Simulating spectroscopy experiments with a superconducting quantum computer
• Distributed Quantum Computing with QMPI
• Quantum subspace expansion in the presence of hardware noise
• Programmable adiabatic demagnetization for systems with trivial and topological excitations
• Quantum algorithms for generator coordinate methods
• Calculation of the ground-state Stark effect in small molecules using the variational quantum eigensolver
• State preparation of AGP on a quantum computer without number projection
• Quantum computing for classical problems: Variational Quantum Eigensolver for activated processes
• Scalable simulation of non-equilibrium quantum dynamics via classically optimised unitary circuits
• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• On Quantum Simulation Of Cosmic Inflation
• Mapping renormalized coupled cluster methods to quantum computers through a compact unitary representation of non-unitary operators
• Variational Quantum Eigensolver Ansatz for the $J_1$-$J_2$-model
• Quantum Error Mitigation via Quantum-Noise-Effect Circuit Groups
• The non-stabilizerness of fermionic Gaussian states
• Virtual distillation with noise dilution
• Simulation of Quantum Computers: Review and Acceleration Opportunities
• Many-Body Excited States with a Contracted Quantum Eigensolver
• Distributed Quantum Computing for Chemical Applications
• Digital-analog quantum computing of fermion-boson models in superconducting circuits
• Mitigating Quantum Errors via Truncated Neumann Series
• Hamiltonian and Liouvillian learning in weakly-dissipative quantum many-body systems
• Efficient Strategies for Reducing Sampling Error in Quantum Krylov Subspace Diagonalization
• Parameterized Two-Qubit Gates for Enhanced Variational Quantum Eigensolver
• Universal imaginary-time critical dynamics on a quantum computer
• Classical Pre-optimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
• Expressive Quantum Supervised Machine Learning using Kerr-nonlinear Parametric Oscillators
• Towards Efficient Ansatz Architecture for Variational Quantum Algorithms
• Scalable evaluation of quantum-circuit error loss using Clifford sampling
• Non-adiabatic Quantum Wavepacket Dynamics Simulation Based on Electronic Structure Calculations using the Variational Quantum Eigensolver
• Virtual quantum error detection
• Quantum Encoding and Analysis on Continuous Time Stochastic Process with Financial Applications
• Simulating Vibrational Dynamics on Bosonic Quantum Devices
• Experimental quantum natural gradient optimization in photonics
• Asymmetric quantum multicast network coding: asymmetric optimal cloning over quantum networks
• Deep Quantum Circuit Simulations of Low-Energy Nuclear States
• Ultrafast Hybrid Fermion-to-Qubit mapping
• Graph Optimization Perspective for Low-Depth Trotter-Suzuki Decomposition
• A New Design for a Traveling-Wave Zeeman Decelerator: I. Theory
• Compressed gate characterization for quantum devices with time-correlated noise
• Implementing Jastrow--Gutzwiller operators on a quantum computer using the cascaded variational quantum eigensolver algorithm
• Accelerating quantum imaginary-time evolution with random measurements
• SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture
• Calculation of core-excited and core-ionized states using variational quantum deflation method and applications to photocatalyst modelling
• More quantum chemistry with fewer qubits
• A full circuit-based quantum algorithm for excited-states in quantum chemistry
• Exploiting anticommutation in Hamiltonian simulation
• Computational Chemistry on Quantum Computers: Ground state estimation
• A Comprehensive Cross-Model Framework for Benchmarking the Performance of Quantum Hamiltonian Simulations
• Observability of fidelity decay at the Lyapunov rate in few-qubit quantum simulations
• Gradient-descent methods for fast quantum state tomography
• Resource Analysis of Low-Overhead Transversal Architectures for Reconfigurable Atom Arrays
• Quantum technologies for climate change: Preliminary assessment
• Sparse random Hamiltonians are quantumly easy
• A Quantum Simulation Approach to Implementing Nuclear Density Functional Theory via Imaginary Time Evolution
• Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method
• Hardware-efficient entangled measurements for variational quantum algorithms
• On connectivity-dependent resource requirements for digital quantum simulation of $d$-level particles
• Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
• Distributed computing quantum unitary evolution
• Efficient DCQO Algorithm within the Impulse Regime for Portfolio Optimization
• Double-bracket quantum algorithms for quantum imaginary-time evolution
• TE-PAI: Exact Time Evolution by Sampling Random Circuits
• Systematic study on the dependence of the warm-start quantum approximate optimization algorithm on approximate solutions
• Quantum gradient evaluation through quantum non-demolition measurements
• Quantum simulation costs for Suzuki-Trotter decomposition of quantum many-body lattice models
• Efficient ground-state energy estimation and certification on early fault-tolerant quantum computers
• Minimizing state preparation times in pulse-level variational molecular simulations
• Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer
• Error mitigation, optimization, and extrapolation on a trapped ion testbed
• Quantum computational study of chloride ion attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes
• Adaptive variational ground state preparation for spin-1 models on qubit-based architectures
• Error-mitigated deep-circuit quantum simulation of open systems: steady state and relaxation rate problems
• Differentiable quantum computational chemistry with PennyLane
• Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme
• Parameterization and optimizability of pulse-level VQEs
• Teleporting two-qubit entanglement across 19 qubits on a superconducting quantum computer
• Adaptive variational quantum dynamics simulations with compressed circuits and fewer measurements
• A Study on Quantum Graph Neural Networks Applied to Molecular Physics
• Superconducting Quantum Simulation for Many-Body Physics beyond Equilibrium
• Scalable Parameter Design for Superconducting Quantum Circuits with Graph Neural Networks
• Many-Body Physics in Small Systems: Observing the Onset and Saturation of Correlation in Linear Atomic Chains
• Hierarchical quantum embedding by machine learning for large molecular assemblies
• Fully-programmable universal quantum simulator with a one-dimensional quantum processor
• Noise reduction using past causal cones in variational quantum algorithms
• Verification of Bell Nonlocality by Violating Quantum Monogamy Relations
• Quantum entanglement, local indicators and effect of external fields in the Kugel-Khomskii model
• Full Band Structure Calculation of Semiconducting Materials on a Noisy Quantum Processor
• Kernel-Function Based Quantum Algorithms for Finite Temperature Quantum Simulation
• Machine-Learning Insights into the Entanglement-trainability Correlation of Parameterized Quantum Circuits
• Mitigating Quantum Gate Errors for Variational Eigensolvers Using Hardware-Inspired Zero-Noise Extrapolation
• Randomized semi-quantum matrix processing
• Quantum algorithm for calculation of transition amplitudes in hybrid tensor networks
• Using gradient-based algorithms to determine ground state energies on a quantum computer
• Fermihedral: On the Optimal Compilation for Fermion-to-Qubit Encoding
• Estimating molecular thermal averages with the quantum equation of motion and informationally complete measurements
• Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond
• Calculation of Gibbs partition function with imaginary time evolution on near-term quantum computers
• QSlack: A slack-variable approach for variational quantum semi-definite programming
• Excited state search using quantum annealing
• Variational Optimization for Quantum Problems using Deep Generative Networks
• Symmetric Trotterization in digital quantum simulation of quantum spin dynamics
• Quantum computing quantum Monte Carlo algorithm
• Accurate harmonic vibrational frequencies for diatomic molecules via quantum computing
• Improved resource-tunable near-term quantum algorithms for transition probabilities, with applications in physics and variational quantum linear algebra
• Hybrid Quantum Neural Networks with Variational Quantum Regressor for Enhancing QSPR Modeling of CO2-Capturing Amine
• Comparison of encoding schemes for quantum computing of $S>1/2$ spin chains
• Critical Limitations in Quantum-Selected Configuration Interaction Methods
• Minimizing resource overhead in fusion-based quantum computation using hybrid spin-photon devices
• Resource-efficient utilization of quantum computers
• A Compendious Review of Majorization-Based Resource Theories: Quantum Information and Quantum Thermodynamics
• Optimization strategies in WAHTOR algorithm for quantum computing empirical ansatz: a comparative study
• All you need is spin: SU(2) equivariant variational quantum circuits based on spin networks
• Simulating Chemistry with Fermionic Optical Superlattices
• Exploring Ground States of Fermi-Hubbard Model on Honeycomb Lattices with Counterdiabaticity
• Learning from physics experiments, with quantum computers: Applications in muon spectroscopy
• Hamiltonian-based graph-state ansatz for variational quantum algorithms
• Experimental proposal to probe the extended Pauli principle
• Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motion
• The Weak, the Strong and the Long Correlation Regimes of the Two-Dimensional Hubbard Model at Finite Temperature
• From Heisenberg to Hubbard: An initial state for the shallow quantum simulation of correlated electrons
• Fermionic quantum computation with Cooper pair splitters
• Geometric quantum adiabatic methods for quantum chemistry
• Triply-heavy/strange baryons with Cornell potential on a quantum computer
• Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure
• Imaginary Hamiltonian variational ansatz for combinatorial optimization problems
• Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications
• Demonstration of Hardware Efficient Photonic Variational Quantum Algorithm
• Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials
• Quantum Phase Estimation by Compressed Sensing
• Composable Programming of Hybrid Workflows for Quantum Simulation
• Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids
• Advantage of discrete variable representation in variational quantum eigensolvers for vibrational energy calculations
• Cascaded variational quantum eigensolver algorithm
• Quantum-assisted variational Monte Carlo
• The Quantum Measurement Problem: A Review of Recent Trends
• Ladder Operator Block-Encoding
• Hardware-level Interfaces for Hybrid Quantum-Classical Computing Systems
• Multireference error mitigation for quantum computation of chemistry
• Trotter simulation of vibrational Hamiltonians on a quantum computer
• Exploiting subspace constraints and ab initio variational methods for quantum chemistry
• Topological states in qubit arrays induced by density-dependent coupling
• Large-scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing
• Quantum Zeno approach for molecular energies with maximum commuting initialHamiltonians
• Calculation of the moscovium ground-state energy by quantum algorithms
• Computing Electronic Correlation Energies using Linear Depth Quantum Circuits
• State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states
• Boson sampling enhanced quantum chemistry
• Hardware-efficient quantum phase estimation via local control
• Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
• Neural optimization for quantum architectures: graph embedding problems with Distance Encoder Networks
• Compact Multi-Threshold Quantum Information Driven Ansatz For Strongly Interactive Lattice Spin Models
• Almost fault-tolerant quantum machine learning with drastic overhead reduction
• Hacking Cryptographic Protocols with Advanced Variational Quantum Attacks
• Pitfalls when tackling the exponential concentration of parameterized quantum models
• Variational post-selection for ground states and thermal states simulation
• Exact Model Reduction for Continuous-Time Open Quantum Dynamics
• Systematic many-fermion Hamiltonian input scheme and spectral calculations on quantum computers
• Continuous monitoring for noisy intermediate-scale quantum processors
• Leveraging commuting groups for an efficient variational Hamiltonian ansatz
• Variational Quantum Imaginary Time Evolution for Matrix Product State Ansatz with Tests on Transcorrelated Hamiltonians
• Minimal evolution times for fast, pulse-based state preparation in silicon spin qubits
• Software-Hardware Co-Optimization for Computational Chemistry on Superconducting Quantum Processors
• Quantum computing hardware in the cloud: Should a computational chemist care?
• Generic eigenstate preparation via measurement-based purification
• Resource-Efficient Quantum Circuits for Molecular Simulations: A Case Study of Umbrella Inversion in Ammonia
• Simulating and investigating various dynamic aspects of the ${\mathrm{H}}_2\mathrm{O}$-related hydrogen bond model
• Towards Efficient Superconducting Quantum Processor Architecture Design
• QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure
• Limitations of Noisy Quantum Devices in Computational and Entangling Power
• Towards solving the BCS Hamiltonian gap in Near-Term Quantum Computers
• Calculating response functions of coupled oscillators using quantum phase estimation
• Simulating quantum chaos on a quantum computer
• Efficient classical calculation of the Quantum Natural Gradient
• Full-Dimensional Schrödinger Wavefunction Calculations using Tensors and Quantum Computers: the Cartesian component-separated approach
• Stable many-body resonances in open quantum systems
• Basis set generation and optimization in the NISQ era with Quiqbox.jl
• Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges
• Optimized numerical gradient and Hessian estimation for variational quantum algorithms
• Solving the Hubbard model using density matrix embedding theory and the variational quantum eigensolver
• Quantum Simulation of Molecules without Fermionic Encoding of the Wave Function
• Tomography-assisted noisy quantum circuit simulator using matrix product density operators
• Low Depth Phase Oracle Using a Parallel Piecewise Circuit
• Quantum Simulation of Molecular Dynamics Processes -- A Benchmark Study Using Classical Simulator and Present-Day Quantum Hardware
• Demonstration of a variational quantum eigensolver with a solid-state spin system under ambient conditions
• Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
• Quantum state preparation via piecewise QSVT
• Almost optimal measurement scheduling of molecular Hamiltonian via finite projective plane
• Photonic variational quantum eigensolver for NISQ-compatible quantum technology
• Variational quantum compiling for three-qubit gates design in quantum dots
• Exponential distillation of dominant eigenproperties
• Quantum Anomaly Detection with a Spin Processor in Diamond
• Simulating methylamine using symmetry adapted qubit-excitation-based variational quantum eigensolver
• Quantum Computational Insurance and Actuarial Science
• Error Mitigation Thresholds in Noisy Random Quantum Circuits
• Tangent Space Excitation Ansatz for Quantum Circuits
• Computing Canonical Averages with Quantum and Classical Optimizers: Thermodynamic Reweighting for QUBO Models of Physical Systems
• Density matrix representation of hybrid tensor networks for noisy quantum devices
• Learning Density Functionals from Noisy Quantum Data
• The impacts of optimization algorithm and basis size on the accuracy and efficiency of variational quantum eigensolver
• Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer
• Quantum-computing within a bosonic context: Assessing finite basis effects on prototypical vibrational Hamiltonian spectra
• Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
• Digital Quantum Simulation of Scalar Yukawa Coupling
• Investigation of the spin dynamics of quantum spin dimers with Dzyaloshinsky-Moriya interaction
• Negative Wigner function by decaying interaction from equilibrium
• Emulating the First Principles of Matter: A Probabilistic Roadmap
• Feasibility of performing quantum chemistry calculations on quantum computers
• Accelerating Quantum Eigensolver Algorithms With Machine Learning
• A coherent approach to quantum-classical optimization
• A Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics
• Quantum-data-driven dynamical transition in quantum learning
• Qubit Readout Error Mitigation with Bit-flip Averaging
• Thermal masses and trapped-ion quantum spin models: a self-consistent approach to Yukawa-type interactions in the $\lambda {\varphi }^4$ model
• Geometric Constraints on Two-electron Reduced Density Matrices
• Best-practice aspects of quantum-computer calculations: A case study of hydrogen molecule
• Design and benchmarks for emulating Kondo dynamics on a quantum chip
• Performance of Grover's search algorithm with diagonalizable collective noises
• Robustness of optimized numerical estimation schemes for noisy variational quantum algorithms
• Electronic Structure Theory with Molecular Point Group Symmetries on Quantum Annealers
• Orbital Expansion Variational Quantum Eigensolver: Enabling Efficient Simulation of Molecules with Shallow Quantum Circuit
• Correcting and extending Trotterized quantum many-body dynamics
• Global optimization in variational quantum algorithms via dynamic tunneling method
• Arbitrary Ground State Observables from Quantum Computed Moments
• Role of Riemannian geometry in double-bracket quantum imaginary-time evolution
• Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms
• Improved Strategies for Fermionic Quantum Simulation with Global Interactions
• Consensus-based qubit configuration optimization for variational algorithms on neutral atom quantum systems
• Composability of global phase invariant distance and its application to approximation error management
• An Error Mitigated Non-Orthogonal Quantum Eigensolver via Shadow Tomography
• Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints
• Hybrid Quantum-Classical Eigensolver Without Variation or Parametric Gates
• Subsampling Factorization Machine Annealing
• Enhancing Scalability of Quantum Eigenvalue Transformation of Unitary Matrices for Ground State Preparation through Adaptive Finer Filtering
• Solving coupled Non-linear Schrödinger Equations via Quantum Imaginary Time Evolution
• Fault-tolerant interfaces for modular quantum computing on diverse qubit platforms
• Adiabatic state preparation from general initial states
• QTIS: A QAOA-Based Quantum Time Interval Scheduler
• Quantum science with arrays of metastable helium-3 atoms
• Counterdiabatic ADAPT-VQE for molecular simulation
• Rovibrational energy levels of H${}_2$O by quantum computing
• Quantum algorithms for optimal effective theory of many-body systems
• Dynamical transition in controllable quantum neural networks with large depth
• Averaging gate approximation error and performance of Unitary Coupled Cluster ansatz in Pre-FTQC Era
• Mitigating the measurement overhead of ADAPT-VQE with optimised informationally complete generalised measurements
• Finding eigenvectors with a quantum variational algorithm
• Modularized and Scalable Compilation for Double Quantum Dot Quatum Computing
• On the Hardness of Measuring Magic
• H2ZIXY: Pauli spin matrix decomposition of real symmetric matrices
• Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
• Applying Grover-mixer quantum alternating operator ansatz algorithm to higher-order unconstrained binary optimization problems
• Multiclass Portfolio Optimization via Variational Quantum Eigensolver with Dicke State Ansatz
• Entanglement swapping for partially entangled qudits and the role of quantum complementarity
• Fast collisional $\sqrt{\mathrm{SWAP}}$ gate for fermionic atoms in an optical superlattice
• Size-Consistent Quantum Chemistry on Quantum Computers
• Efficient implementation of single particle Hamiltonians in exponentially reduced qubit space
• Improving the performance of fermionic neural networks with the Slater exponential Ansatz
• Topology-Aware Block Coordinate Descent for Qubit Frequency Allocation of Superconducting Quantum Processors
• Quantum solver for single-impurity Anderson models with particle-hole symmetry
• Quantum phase estimation with optimal confidence interval using three control qubits
• Shot-Efficient ADAPT-VQE via Reused Pauli Measurements and Variance-Based Shot Allocation
• Fast Algorithms and Implementations for Computing the Minimum Distance of Quantum Codes
• Resource-efficient encoding algorithm for variational bosonic quantum simulations
• Energy Spectra of Compressed Quantum States
• Distributed variational quantum computing with deterministic entanglement tuning
• Toward Density Functional Theory on Quantum Computers?
• Numerical investigation of the quantum inverse algorithm on small molecules
• Noise-resilient and resource-efficient hybrid algorithm for robust quantum gap estimation
• Bootstrap Embedding for Interacting Electrons in Phonon Coherent-state Mean Field
• Quantum-Classical Computing for Time-Dependent Ion-Atom Collision Dynamics: Applications to Charge Transfer Cross Section Simulations
• Scalable Simulation of Fermionic Encoding Performance on Noisy Quantum Computers
• Capabilities and Limits of the Unitary Coupled-cluster Approach with Generalized Two-body Cluster Operators
• Matrix Product State on a Quantum Computer
• Quantum State Preparation and Non-Unitary Evolution with Diagonal Operators
• Faster Quantum Algorithm for Multiple Observables Estimation in Fermionic Problems
• Preparing the Gutzwiller wave function for attractive SU(3) fermions on a quantum computer
• Extension of the Jordan-Wigner mapping to nonorthogonal spin orbitals for quantum computing application to valence bond approaches
• Fermionic Averaged Circuit Eigenvalue Sampling
• Many-Fermion Simulation from the Contracted Quantum Eigensolver without Fermionic Encoding of the Wave Function
• Quantum Phase Estimation Algorithm with Gaussian Spin States
• QuaSiMo: A Composable Library to Program Hybrid Workflows for Quantum Simulation
• Bethe ansatz on a quantum computer?
• Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-based Approach
• Fast-forwardability of Qubit-mapped Fermion models based on Cartan decomposition
• Comment on arXiv:2307.08384 "Efficient Quantum State Preparation with Walsh Series"
• Quantum community detection via deterministic elimination
• Quantum memory assisted observable estimation
• Hybrid Quantum-Classical Clustering for Preparing a Prior Distribution of Eigenspectrum
• Effective non-local parity-dependent couplings in qubit chains
• A loop Quantum Approximate Optimization Algorithm with Hamiltonian updating
• Maximum expectation of observables with restricted purity states
• Analog quantum simulation of non-Condon effects in molecular spectroscopy
• Studying the effect of phonon coherence and inflow on hydrogen bond formation in the $[({\mathrm{H}}_2\mathrm{O}{)}_2{]}^m$ cluster
• Explicitly Quantum-parallel Computation by Displacements
• The Effect of Noise on the Performance of Variational Algorithms for Quantum Chemistry
• Adaptive time Compressed QITE (ACQ) and its geometrical interpretation
• Molecular resonance identification in complex absorbing potentials via integrated quantum computing and high-throughput computing
• Hamiltonian simulation with explicit formulas for Digital-Analog Quantum Computing
• Improving shadow estimation with locally-optimal dual frames
• Variational quantum simulation of the quantum critical regime
• Exploring fixed points and eigenstates of quantum systems with reinforcement learning
• Error Interference in Quantum Simulation
• Constrained Shadow Tomography for Molecular Simulation on Quantum Devices
• Correlated Purification for Restoring $N$-Representability in Quantum Simulation
• Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions