Quantum algorithms for quantum chemistry and quantum materials science

Abstract

As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applications for quantum computers is Feynman's idea of simulating quantum systems with many degrees of freedom. Such systems are found across chemistry, physics, and materials science. The particular way in which quantum computing extends classical computing means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus one must carefully identify areas where quantum advantage may be achieved. In this review, we briefly describe central problems in chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and quantum dynamics, that are of potential interest for solution on a quantum computer. We then take a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal state simulation, and analyze their strengths and weaknesses for future developments.

arXiv comment33 pages, 21 figures

References in corpus (149)

• The electronic properties of graphene
• Quantum Computing in the NISQ era and beyond
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• Many-Body Physics with Ultracold Gases
• Supplementary information for "Quantum supremacy using a programmable superconducting processor"
• Anyons in an exactly solved model and beyond
• A variational eigenvalue solver on a quantum processor
• Elementary gates for quantum computation
• Surface codes: Towards practical large-scale quantum computation
• Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
• Quantum Simulation
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Many body localization and thermalization in quantum statistical mechanics
• From Quantum Chaos and Eigenstate Thermalization to Statistical Mechanics and Thermodynamics
• Barren plateaus in quantum neural network training landscapes
• The theory of variational hybrid quantum-classical algorithms
• A Practical Introduction to Tensor Networks: Matrix Product States and Projected Entangled Pair States
• A Quantum Adiabatic Evolution Algorithm Applied to Random Instances of an NP-Complete Problem
• Quantum Teleportation is a Universal Computational Primitive
• Many-body localization, thermalization, and entanglement
• Adiabatic Quantum Computing
• Simulated Quantum Computation of Molecular Energies
• Error mitigation for short-depth quantum circuits
• Quantum Error Correction for Quantum Memories
• Trapped-Ion Quantum Computing: Progress and Challenges
• Parameterized quantum circuits as machine learning models
• Theory of Intertwined Orders in High Temperature Superconductors
• An adaptive variational algorithm for exact molecular simulations on a quantum computer
• Fermionic quantum computation
• Quantum information processing with superconducting circuits: a review
• A class of quantum many-body states that can be efficiently simulated
• Hamiltonian Simulation by Qubitization
• A quantum algorithm providing exponential speed increase for finding eigenvalues and eigenvectors
• Scalable Quantum Simulation of Molecular Energies
• Optimal Hamiltonian Simulation by Quantum Signal Processing
• Simulating Hamiltonian dynamics with a truncated Taylor series
• Nonequilibrium dynamical mean-field theory and its applications
• Elucidating Reaction Mechanisms on Quantum Computers
• Simulation of Many-Body Fermi Systems on a Universal Quantum Computer
• Towards Practical Quantum Variational Algorithms
• Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution
• Efficient quantum algorithms for simulating sparse Hamiltonians
• Time-evolution methods for matrix-product states
• Efficient variational quantum simulator incorporating active error minimisation
• Quantum optimization using variational algorithms on near-term quantum devices
• Heavy Fermions and Quantum Phase Transitions
• Spectral Gap and Exponential Decay of Correlations
• Toward the first quantum simulation with quantum speedup
• The Bravyi-Kitaev transformation for quantum computation of electronic structure
• Density matrix embedding: A simple alternative to dynamical mean-field theory
• Variational ansatz-based quantum simulation of imaginary time evolution
• From quantum cellular automata to quantum lattice gases
• Practical Quantum Error Mitigation for Near-Future Applications
• Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States
• Simulation of Electronic Structure Hamiltonians Using Quantum Computers
• Probing the Low-Energy Electronic Structure of Complex Systems by ARPES
• Quantum Natural Gradient
• Robust determination of molecular spectra on a quantum processor
• Quantum chemistry calculations on a trapped-ion quantum simulator
• On the relationship between continuous- and discrete-time quantum walk
• Polynomial-time quantum algorithm for the simulation of chemical dynamics
• Hamiltonian simulation with nearly optimal dependence on all parameters
• A random compiler for fast Hamiltonian simulation
• Ultracold atoms out of equilibrium
• Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
• Towards Quantum Machine Learning with Tensor Networks
• Quantum Metropolis Sampling
• Trading classical and quantum computational resources
• Quantum embedding theories
• Simulating Large Quantum Circuits on a Small Quantum Computer
• Measurement Optimization in the Variational Quantum Eigensolver Using a Minimum Clique Cover
• Low Depth Quantum Simulation of Electronic Structure
• Error-mitigated digital quantum simulation
• Low-cost error mitigation by symmetry verification
• Hybrid quantum-classical approach to correlated materials
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• Accelerated Variational Quantum Eigensolver
• From transistor to trapped-ion computers for quantum chemistry
• Unusual thermal Hall effect in a Kitaev spin liquid candidate $\alpha$-RuCl${}_3$
• Exponential improvement in precision for simulating sparse Hamiltonians
• Sampling from the thermal quantum Gibbs state and evaluating partition functions with a quantum computer
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
• Efficient Bayesian Phase Estimation
• Mapping local Hamiltonians of fermions to local Hamiltonians of spins
• Recent Developments in Non-Fermi Liquid Theory
• The problem of equilibration and the computation of correlation functions on a quantum computer
• Thermalization in Nature and on a Quantum Computer
• Nearly optimal lattice simulation by product formulas
• Quantum phase estimation of multiple eigenvalues for small-scale (noisy) experiments
• Faster quantum simulation by randomization
• Increasing the representation accuracy of quantum simulations of chemistry without extra quantum resources
• Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization
• Optimizing Variational Quantum Algorithms using Pontryagin's Minimum Principle
• Reachability Deficits in Quantum Approximate Optimization
• Efficient multiphoton sampling of molecular vibronic spectra on a superconducting bosonic processor
• Variational Quantum Eigensolver with Fewer Qubits
• A Quantum-Quantum Metropolis Algorithm
• Simulating chemistry efficiently on fault-tolerant quantum computers
• Analog quantum chemistry simulation
• Improved Techniques for Preparing Eigenstates of Fermionic Hamiltonians
• Atomic and Molecular Data for Optical Stellar Spectroscopy
• Sequential Generation of Matrix-Product States in Cavity QED
• Gate-efficient simulation of molecular eigenstates on a quantum computer
• Robust Calibration of a Universal Single-Qubit Gate-Set via Robust Phase Estimation
• Decoding quantum errors with subspace expansions
• The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
• Measurement reduction in variational quantum algorithms
• On the difference between variational and unitary coupled cluster theories
• Quantum Algorithm for Spectral Measurement with Lower Gate Count
• Sign-Problem-Free Fermionic Quantum Monte Carlo: Developments and Applications
• Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunctions
• Digital-Analog Quantum Computation
• Superfast encodings for fermionic quantum simulation
• Lowering qubit requirements for quantum simulations of fermionic systems
• Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
• Digital quantum simulation of molecular vibrations
• Operator Locality in Quantum Simulation of Fermionic Models
• Quantum Simulation of Chemistry with Sublinear Scaling in Basis Size
• Digital-Analog Quantum Simulations with Superconducting Circuits
• Nearly Optimal Measurement Scheduling for Partial Tomography of Quantum States
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Exponentially More Precise Quantum Simulation of Fermions in the Configuration Interaction Representation
• Adiabatic state preparation study of methylene
• Complexity of quantum impurity problems
• Fermions without fermi fields
• Quantum algorithm for calculating molecular vibronic spectra
• Precise measurement of quantum observables with neural-network estimators
• Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
• Product Spectrum Ansatz and the Simplicity of Thermal States
• Bounding the costs of quantum simulation of many-body physics in real space
• Quantum codes for quantum simulation of Fermions on a square lattice of qubits
• Hamiltonian Quantum Cellular Automata in 1D
• Majorana loop stabilizer codes for error correction of fermionic quantum simulations
• Quantum Simulations of Physics Problems
• Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer
• Preparing projected entangled pair states on a quantum computer
• Few-qubit quantum-classical simulation of strongly correlated lattice fermions
• Low cost quantum circuits for classically intractable instances of the Hamiltonian dynamics simulation problem
• Sliced Basis Density Matrix Renormalization Group for Electronic Structure
• Digital-analog quantum algorithm for the quantum Fourier transform
• Slater Decomposition of Laughlin States
• Multi-sliced Gausslet Basis Sets for Electronic Structure
• Hybrid grid/basis set discretizations of the Schrödinger equation
• Resource estimate for quantum many-body ground-state preparation on a quantum computer
• Hamiltonian simulation with nearly optimal dependence on spectral norm
• Algebraic approach to the study of zero modes of Haldane pseudopotentials
• Minimal Effective Gibbs Ansatz (MEGA): A simple protocol for extracting an accurate thermal representation for quantum simulation
• A Multiferroic Molecular Magnetic Qubit
• Unified Fock space representation of fractional quantum Hall states

Cited by in corpus (313)

• The Variational Quantum Eigensolver: a review of methods and best practices
• A Review on Quantum Approximate Optimization Algorithm and its Variants
• Quantum Simulation for High Energy Physics
• Advances in Space Quantum Communications
• A Quantum Computing View on Unitary Coupled Cluster Theory
• Unbiasing Fermionic Quantum Monte Carlo with a Quantum Computer
• Emerging quantum computing algorithms for quantum chemistry
• Hardware-efficient variational quantum algorithms for time evolution
• Quantum Machine Learning for Chemistry and Physics
• Hybrid quantum-classical algorithms in the noisy intermediate-scale quantum era and beyond
• Noisy intermediate-scale quantum computers
• Drug design on quantum computers
• An efficient quantum algorithm for the time evolution of parameterized circuits
• Algorithms for quantum simulation at finite energies
• Quantum Krylov subspace algorithms for ground and excited state energy estimation
• Quantum Power Method by a Superposition of Time-Evolved States
• Quantum Computing for Molecular Biology
• Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
• The Variational Power of Quantum Circuit Tensor Networks
• Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
• Classically optimized Hamiltonian simulation
• Unified approach to data-driven quantum error mitigation
• Early fault-tolerant simulations of the Hubbard model
• Barren plateaus in quantum tensor network optimization
• Analyzing the barren plateau phenomenon in training quantum neural networks with the ZX-calculus
• Trading T gates for dirty qubits in state preparation and unitary synthesis
• Prospects of Quantum Computing for Molecular Sciences
• A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex
• A density-matrix renormalization group algorithm for simulating quantum circuits with a finite fidelity
• The Shape of Full Configuration Interaction to Come
• Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries
• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
• Experimental quantum computational chemistry with optimised unitary coupled cluster ansatz
• Fixed Depth Hamiltonian Simulation via Cartan Decomposition
• Synergy Between Quantum Circuits and Tensor Networks: Short-cutting the Race to Practical Quantum Advantage
• Quantum Computational Quantification of Protein-Ligand Interactions
• Variational Quantum-Neural Hybrid Eigensolver
• Neural Error Mitigation of Near-Term Quantum Simulations
• Nearly tight Trotterization of interacting electrons
• Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
• Reduced Density Matrix Sampling: Self-consistent Embedding and Multiscale Electronic Structure on Current Generation Quantum Computers
• Building a Quantum-ready Ecosystem
• Fast multi-qubit gates through simultaneous two-qubit gates
• Hybrid quantum-classical machine learning for generative chemistry and drug design
• Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor
• Optimizing resource efficiencies for scalable full-stack quantum computers
• General quantum algorithms for Hamiltonian simulation with applications to a non-Abelian lattice gauge theory
• Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
• Initial state preparation for quantum chemistry on quantum computers
• Accessing ground state and excited states energies in many-body system after symmetry restoration using quantum computers
• Towards quantum advantage via topological data analysis
• Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials
• Simulating the electronic structure of spin defects on quantum computers
• Qubit-efficient encoding schemes for binary optimisation problems
• A variational quantum eigensolver for dynamic correlation functions
• Ancilla-free implementation of generalized measurements for qubits embedded in a qudit space
• Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
• Quantum computing for chemistry and physics applications from a Monte Carlo perspective
• Learning efficient decoders for quasi-chaotic quantum scramblers
• Digital quantum simulation of molecular dynamics and control
• Quantum Register of Fermion Pairs
• Approximating many-body quantum states with quantum circuits and measurements
• Quantum Error Mitigated Classical Shadows
• Quantum Simulation of Chiral Phase Transitions
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation
• Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
• Simulating Chemistry on Bosonic Quantum Devices
• Variational quantum eigensolver techniques for simulating carbon monoxide oxidation
• Perturbative quantum simulation
• Tree tensor network classifiers for machine learning: from quantum-inspired to quantum-assisted
• Real-Time Krylov Theory for Quantum Computing Algorithms
• Quantum Computation for Periodic Solids in Second Quantization
• N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical
• Variational quantum algorithm with information sharing
• Hybrid quantum-classical algorithm for computing imaginary-time correlation functions
• A brief introduction to quantum algorithms
• Quantum Simulation of Z2 Lattice Gauge theory with minimal resources
• Quantum simulation of real-space dynamics
• Scalable Networking of Neutral-Atom Qubits: Nanofiber-Based Approach for Multiprocessor Fault-Tolerant Quantum Computer
• Ab Initio Molecular Dynamics on Quantum Computers
• Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
• Symmetry breaking/symmetry preserving circuits and symmetry restoration on quantum computers: A quantum many-body perspective
• Fourier expansion in variational quantum algorithms
• Gradient-descent quantum process tomography by learning Kraus operators
• An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation
• Designing calibration and expressivity-efficient instruction sets for quantum computing
• Demonstration of a parity-time symmetry breaking phase transition using superconducting and trapped-ion qutrits
• Quantum Computation of Reactions on Surfaces Using Local Embedding
• Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: simplified models of hydrogen chain and iron crystals
• Molecular Excited State Calculations with Adaptive Wavefunctions on a Quantum Eigensolver Emulation: Reducing Circuit Depth and Separating Spin States
• Simulating Time Evolution with Fully Optimized Single-Qubit Gates on Parameterized Quantum Circuits
• Holographic simulation of correlated electrons on a trapped ion quantum processor
• Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation
• Quantum computing critical exponents
• Adaptive variational quantum minimally entangled typical thermal states for finite temperature simulations
• Quantum Computing Methods for Supply Chain Management
• Experimental Quantum Simulation of Chemical Dynamics
• Quantum Simulation of the Radical Pair Dynamics of the Avian Compass
• The Basics of Quantum Computing for Chemists
• Group-theoretic error mitigation enabled by classical shadows and symmetries
• Qubit-Efficient Randomized Quantum Algorithms for Linear Algebra
• The XYZ${}^2$ hexagonal stabilizer code
• Quantum computing quantum Monte Carlo with hybrid tensor network for electronic structure calculations
• Bootstrap Embedding on a Quantum Computer
• QSpace - An open-source tensor library for Abelian and non-Abelian symmetries
• Exponential improvements in the simulation of lattice gauge theories using near-optimal techniques
• Polylogarithmic-depth controlled-NOT gates without ancilla qubits
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
• TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
• Exploiting fermion number in factorized decompositions of the electronic structure Hamiltonian
• Versatile Configuration and Control Framework for Real Time Data Acquisition Systems
• Multiscale Embedding for Quantum Computing
• Fault-tolerant quantum algorithms for quantum molecular systems: A survey
• Variational quantum algorithm for ergotropy estimation in quantum many-body batteries
• Quantum computation of nuclear observables involving linear combination of unitary operators
• Post-Hartree-Fock method in Quantum Chemistry for Quantum Computer
• Quantum circuits for the preparation of spin eigenfunctions on quantum computers
• Non-Equilibrium Dynamics of a Dissipative Two-Site Hubbard Model Simulated on IBM Quantum Computers
• Variational dynamics as a ground-state problem on a quantum computer
• Atomic Quantum Technologies for Quantum Matter and Fundamental Physics Applications
• Quantum algorithms for scientific computing
• Quantivine: A Visualization Approach for Large-scale Quantum Circuit Representation and Analysis
• Which options exist for NISQ-friendly linear response formulations?
• Quantum Simulations of Chemistry in First Quantization with any Basis Set
• Nuclear scattering via quantum computing
• Simulation of adiabatic quantum computing for molecular ground states
• Few-body analogue quantum simulation with Rydberg-dressed atoms in optical lattices
• Quantum simulations of molecular systems with intrinsic atomic orbitals
• Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data
• Fermionic correlation functions from randomized measurements in programmable atomic quantum devices
• The role of entanglement for enhancing the efficiency of quantum kernels towards classification
• A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
• Strong-Weak Duality via Jordan-Wigner Transformation: Using Fermionic Methods for Strongly Correlated $su(2)$ Spin Systems
• Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation
• Optimal scheduling in probabilistic imaginary-time evolution on a quantum computer
• Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations
• Continuous Hamiltonian dynamics on digital quantum computers without discretization error
• Impact of decoherence on the fidelity of quantum gates leaving the computational subspace
• Independent stabilizer Rényi entropy and entanglement fluctuations in random unitary circuits
• Efficient and precise quantum simulation of ultra-relativistic quark-nucleus scattering
• Subspace methods for the simulation of molecular response properties on a quantum computer
• Exponentially faster implementations of Select(H) for fermionic Hamiltonians
• EHA: Entanglement-variational Hardware-efficient Ansatz for Eigensolvers
• Phase-Sensitive Quantum Measurement without Controlled Operations
• Tensor-network-assisted variational quantum algorithm
• Quantum Computing and Tensor Networks for Laminate Design: A Novel Approach to Stacking Sequence Retrieval
• Noise-Resistant Quantum State Compression Readout
• Algorithmic Shadow Spectroscopy
• Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers
• Natural orbitals and sparsity of quantum mutual information
• Pauli blocking of stimulated emission in a degenerate Fermi gas
• Can shallow quantum circuits scramble local noise into global white noise?
• The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Algorithm-Oriented Qubit Mapping for Variational Quantum Algorithms
• Digitized Counterdiabatic Quantum Algorithms for Logistics Scheduling
• Simulation of a Diels-Alder Reaction on a Quantum Computer
• Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
• Fermionic Simulators for Enhanced Scalability of Variational Quantum Simulation
• Measurement-based infused circuits for variational quantum eigensolvers
• Solving an Industrially Relevant Quantum Chemistry Problem on Quantum Hardware
• Splitting and Parallelizing of Quantum Convolutional Neural Networks for Learning Translationally Symmetric Data
• Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects
• Simulating spin biology using a digital quantum computer: Prospects on a near-term quantum hardware emulator
• Agnostic Phase Estimation
• Quantum-machine-assisted Drug Discovery
• Extending the reach of quantum computing for materials science with machine learning potentials
• Layering and subpool exploration for adaptive Variational Quantum Eigensolvers: Reducing circuit depth, runtime, and susceptibility to noise
• Quantum supremacy and quantum phase transitions
• E-LoQ: Enhanced Locking for Quantum Circuit IP Protection
• Quantum subspace expansion in the presence of hardware noise
• Fast-forwarding quantum simulation with real-time quantum Krylov subspace algorithms
• Parallel Quantum Algorithm for Hamiltonian Simulation
• Dequantizing the Quantum Singular Value Transformation: Hardness and Applications to Quantum Chemistry and the Quantum PCP Conjecture
• Hubbard physics with Rydberg atoms: using a quantum spin simulator to simulate strong fermionic correlations
• Improved Parameter Targeting in 3D-Integrated Superconducting Circuits through a Polymer Spacer Process
• Scalable simulation of non-equilibrium quantum dynamics via classically optimised unitary circuits
• Workflow for practical quantum chemical calculations with quantum phase estimation algorithm: electronic ground and π-π* excited states of benzene and its derivatives†
• Bayesian estimation of correlation functions
• Many-Body Excited States with a Contracted Quantum Eigensolver
• Simulation of Quantum Computers: Review and Acceleration Opportunities
• Quantum-walk search in motion
• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• Parameterized Two-Qubit Gates for Enhanced Variational Quantum Eigensolver
• Quantum-Computer-Based Verification of Quantum Thermodynamic Uncertainty Relation
• More quantum chemistry with fewer qubits
• A Holistic Approach to Quantum Ethics Education
• Accelerating quantum imaginary-time evolution with random measurements
• Tensor-based quantum phase difference estimation for large-scale demonstration
• Efficient Strategies for Reducing Sampling Error in Quantum Krylov Subspace Diagonalization
• Classical Pre-optimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
• Two-level Quantum Walkers on Directed Graphs II: An Application to qRAM
• A full circuit-based quantum algorithm for excited-states in quantum chemistry
• Simulating Vibrational Dynamics on Bosonic Quantum Devices
• An Iterative Method to Improve the Precision of Quantum Phase Estimation Algorithm
• Experimental quantum natural gradient optimization in photonics
• Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
• Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8
• Fast gradient-free optimization of excitations in variational quantum eigensolvers
• Gradient-descent methods for fast quantum state tomography
• Parameterization and optimizability of pulse-level VQEs
• FragPT2: Multi-Fragment Wavefunction Embedding with Perturbative Interactions
• Adaptive variational ground state preparation for spin-1 models on qubit-based architectures
• Quantum Algorithm for Smoothed Particle Hydrodynamics
• Computational Electromagnetics Meets Spin Qubits: Controlling Noise Effects in Quantum Sensing and Computing
• TE-PAI: Exact Time Evolution by Sampling Random Circuits
• Characterizing conical intersections of nucleobases on quantum computers
• Quantum random access memory with transmon-controlled phonon routing
• Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations
• Steady-state Peierls transition in nanotube quantum simulator
• Realizing a Continuous Set of Two-Qubit Gates Parameterized by an Idle Time
• Hierarchical quantum embedding by machine learning for large molecular assemblies
• Riemannian quantum circuit optimization based on matrix product operators
• Size-consistency and orbital-invariance issues revealed by VQE-UCCSD calculations with the FMO scheme
• Symmetric Trotterization in digital quantum simulation of quantum spin dynamics
• Comparison of encoding schemes for quantum computing of $S>1/2$ spin chains
• Partition Function Estimation: Quantum and Quantum-Inspired Algorithms
• Quantum Simulation of the First-Quantized Pauli-Fierz Hamiltonian
• Quantum computing quantum Monte Carlo algorithm
• Optimized Noise Suppression for Quantum Circuits
• Quantum algorithm for calculation of transition amplitudes in hybrid tensor networks
• Optimization strategies in WAHTOR algorithm for quantum computing empirical ansatz: a comparative study
• Iteration Complexity of Variational Quantum Algorithms
• Exploring Ground States of Fermi-Hubbard Model on Honeycomb Lattices with Counterdiabaticity
• Kernel-Function Based Quantum Algorithms for Finite Temperature Quantum Simulation
• Shallow quantum circuits for efficient preparation of Slater determinants and correlated states on a quantum computer
• A Simple and Efficient Joint Measurement Strategy for Estimating Fermionic Observables and Hamiltonians
• Trotter simulation of vibrational Hamiltonians on a quantum computer
• Computing Electronic Correlation Energies using Linear Depth Quantum Circuits
• Quantum-assisted variational Monte Carlo
• Low-Rank Variational Quantum Algorithm for the Dynamics of Open Quantum Systems
• Calculation of the moscovium ground-state energy by quantum algorithms
• LSQCA: Resource-Efficient Load/Store Architecture for Limited-Scale Fault-Tolerant Quantum Computing
• Revealing the Electronic Structure of van der Waals Antiferromagnetic NiPS${}_3$ through Synchrotron-Based $\mu$-ARPES and Alkali Metal Dosing
• A quantum random access memory (QRAM) using a polynomial encoding of binary strings
• State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states
• Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure
• Large-scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing
• Multireference error mitigation for quantum computation of chemistry
• Systematic many-fermion Hamiltonian input scheme and spectral calculations on quantum computers
• Compact Multi-Threshold Quantum Information Driven Ansatz For Strongly Interactive Lattice Spin Models
• Parallelization techniques for quantum simulation of fermionic systems
• Calculating response functions of coupled oscillators using quantum phase estimation
• Simulating polaritonic ground states on noisy quantum devices
• Logical qubits with erasure conversion using metastable neutral atoms
• Experimental demonstration of optimal measurement for unambiguously discriminating asymmetric qudit states
• Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges
• A Novel Noise-Aware Classical Optimizer for Variational Quantum Algorithms
• Policy Gradient Approach to Compilation of Variational Quantum Circuits
• Learning Density Functionals from Noisy Quantum Data
• High-precision and low-depth quantum algorithm design for eigenstate problems
• Parallel Quantum Signal Processing Via Polynomial Factorization
• Dissipative Preparation of Many-Body Spin Steady States Using Trapped Ultracold Atoms
• Quantum many-body simulation of finite-temperature systems with sampling a series expansion of a quantum imaginary-time evolution
• Exponential distillation of dominant eigenproperties
• A recipe for local simulation of strongly-correlated fermionic matter on quantum computers: the 2D Fermi-Hubbard model
• Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
• Phase estimation with partially randomized time evolution
• Existence and Uniqueness of Solutions of the Koopman--von Neumann Equation on Bounded Domains
• Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
• Barren plateaus are amplified by the dimension of qudits
• Optimal Particle-Conserved Linear Encoding for Practical Fermionic Simulation
• Adaptive measurement strategy for quantum subspace methods
• Feasibility of performing quantum chemistry calculations on quantum computers
• A Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics
• Unified Architecture for Quantum Lookup Tables
• Efficient Berry Phase Calculation via Adaptive Variational Quantum Computing Approach
• Adiabatic state preparation from general initial states
• Average Rényi Entanglement Entropy in Gaussian Boson Sampling
• Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms
• Finding eigenvectors with a quantum variational algorithm
• A variational quantum algorithm for entanglement quantification
• Rovibrational energy levels of H${}_2$O by quantum computing
• Improved Strategies for Fermionic Quantum Simulation with Global Interactions
• Calculating potential energy surfaces with quantum computers by measuring only the density along adiabatic transitions
• Enhancing Scalability of Quantum Eigenvalue Transformation of Unitary Matrices for Ground State Preparation through Adaptive Finer Filtering
• The Software Landscape for the Density Matrix Renormalization Group
• Subsampling Factorization Machine Annealing
• Mitigating Errors in Analog Quantum Simulation by Hamiltonian Reshaping or Hamiltonian Rescaling
• Benchmarking of quantum fidelity kernels for Gaussian process regression
• Robust preparation of ground state phases under noisy imaginary time evolution
• Quantum phase estimation with optimal confidence interval using three control qubits
• Fast-forwardability of Qubit-mapped Fermion models based on Cartan decomposition
• Programming tools for Analogue Quantum Computing in the High-Performance Computing Context -- A Review
• Influence of errors on the transport of quantum information through distant quantum dot spin qubits
• iSwitch: QEC on Demand via In-Situ Encoding of Bare Qubits for Ion Trap Architectures
• Faster Quantum Algorithm for Multiple Observables Estimation in Fermionic Problems
• Scalable Simulation of Fermionic Encoding Performance on Noisy Quantum Computers
• Toward Density Functional Theory on Quantum Computers?
• Transformer fault diagnosis using an efficient simulation-driven variational quantum classifier with domain-aware feature encoding
• Accelerated spin-adapted ground state preparation with non-variational quantum algorithms
• Quantum-Classical Computing for Time-Dependent Ion-Atom Collision Dynamics: Applications to Charge Transfer Cross Section Simulations
• Energy Spectra of Compressed Quantum States
• Capabilities and Limits of the Unitary Coupled-cluster Approach with Generalized Two-body Cluster Operators
• Multiclass Portfolio Optimization via Variational Quantum Eigensolver with Dicke State Ansatz
• Unitary-transformed projective squeezing: applications for circuit-knitting and state-preparation of non-Gaussian states
• Molecular resonance identification in complex absorbing potentials via integrated quantum computing and high-throughput computing
• Dense packing of the surface code: code deformation procedures and hook-error-avoiding gate scheduling
• Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
• Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions
• Quantum simulation in the entanglement picture
• Size-Consistent Quantum Chemistry on Quantum Computers
• Topology-Aware Block Coordinate Descent for Qubit Frequency Allocation of Superconducting Quantum Processors
• Enhancing quantum computations with the synergy of auxiliary field quantum Monte Carlo and computational basis tomography
• Resource-efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization
• Quantum Simulation via Stochastic Combination of Unitaries
• Analog quantum simulation of non-Condon effects in molecular spectroscopy
• Towards defending crosstalk-mediated attacks in multi-tenant quantum computing
• Numerical investigation of the quantum inverse algorithm on small molecules
• A quantum eigenvalue solver based on tensor networks
• Resilience-Runtime Tradeoff Relations for Quantum Algorithms
• Comment on arXiv:2307.08384 "Efficient Quantum State Preparation with Walsh Series"
• Improving the performance of fermionic neural networks with the Slater exponential Ansatz