Efficient quantum circuits for quantum computational chemistry

Abstract

Molecular quantum simulations with the variational quantum eigensolver (VQE) rely on ansatz states that approximate the molecular ground states. These ansatz states are generally defined by parametrized fermionic excitation operators and an initial reference state. Efficient ways to perform fermionic excitations are vital for the realization of the VQE on noisy intermediate-scale quantum computers. Here, we address this issue by first demonstrating circuits that perform qubit excitations, excitations that do not account for fermionic anticommutation relations. We then extend the functionality of these circuits to perform fermionic excitations. Compared to circuits constructed with the standard use of "$CNOT$ staircases", our circuits offer a linear reduction in the number of $CNOT$ gates, by a factor of $2$ and $8$ per single and double excitation, respectively. Our results reduce the requirements for near-term realizations of quantum molecular simulations.

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Cited by in corpus (53)

• Noisy intermediate-scale quantum (NISQ) algorithms
• The Variational Quantum Eigensolver: a review of methods and best practices
• A Quantum Computing View on Unitary Coupled Cluster Theory
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• Layer VQE: A Variational Approach for Combinatorial Optimization on Noisy Quantum Computers
• Quantum computing of the ${}^6$Li nucleus via ordered unitary coupled clusters
• Universal quantum circuits for quantum chemistry
• Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
• TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit ansätze
• Optimized Low-Depth Quantum Circuits for Molecular Electronic Structure using a Separable Pair Approximation
• Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry
• Variational quantum eigensolver techniques for simulating carbon monoxide oxidation
• Unitary Selective Coupled-Cluster Method
• Avoiding symmetry roadblocks and minimizing the measurement overhead of adaptive variational quantum eigensolvers
• Sparse Quantum State Preparation for Strongly Correlated Systems
• Molecular Quantum Circuit Design: A Graph-Based Approach
• Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems
• Recompilation-enhanced simulation of electron-phonon dynamics on IBM Quantum computers
• TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
• Synthesizing efficient circuits for Hamiltonian simulation
• Quantum version of the k-NN classifier based on a quantum sorting algorithm
• Reducing the Resources Required by ADAPT-VQE Using Coupled Exchange Operators and Improved Subroutines
• Exploring Parameter Redundancy in the Unitary Coupled-Cluster Ansatze for Hybrid Variational Quantum Computing
• Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers
• Unitary Coupled Cluster: Seizing the Quantum Moment
• Layering and subpool exploration for adaptive Variational Quantum Eigensolvers: Reducing circuit depth, runtime, and susceptibility to noise
• Accurate and precise quantum computation of valence two-neutron systems
• Quantum Computed Green's Functions using a Cumulant Expansion of the Lanczos Method
• Parameterized Two-Qubit Gates for Enhanced Variational Quantum Eigensolver
• Local, Expressive, Quantum-Number-Preserving VQE Ansatze for Fermionic Systems
• A Hybrid Qubit Encoding: Splitting Fock Space into Fermionic and Bosonic Subspaces
• Analytical Ground- and Excited-State Gradients for Molecular Electronic Structure Theory from Hybrid Quantum/Classical Methods
• SHARC-VQE: Simplified Hamiltonian Approach with Refinement and Correction enabled Variational Quantum Eigensolver for Molecular Simulation
• Energy Landscape Plummeting in Variational Quantum Eigensolver: Subspace Optimization, Non-iterative Corrections and Generator-informed Initialization for Improved Quantum Efficiency
• Shallow quantum circuits for efficient preparation of Slater determinants and correlated states on a quantum computer
• Computing Electronic Correlation Energies using Linear Depth Quantum Circuits
• From Stochastic Hamiltonian to Quantum Simulation: Exploring Memory Effects in Exciton Dynamics
• Reducing measurement costs by recycling the Hessian in adaptive variational quantum algorithms
• Implementing High-fidelity Two-Qubit Gates in Superconducting Coupler Architecture with Novel Parameter Regions
• Simulating methylamine using symmetry adapted qubit-excitation-based variational quantum eigensolver
• Limitations of Quantum Hardware for Molecular Energy Estimation Using VQE
• Bridging Quantum Computing and Nuclear Structure: Atomic Nuclei on a Trapped-Ion Quantum Computer
• Quantum State Preparation Of Multiconfigurational States For Quantum Chemistry
• Qubit coupled cluster singles and doubles variational quantum eigensolver ansatz for electronic structure calculations
• Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms
• Mitigating the measurement overhead of ADAPT-VQE with optimised informationally complete generalised measurements
• Controlled Gate Networks: Theory and Application to Eigenvalue Estimation
• Using optimal control to guide neural-network interpolation of continuously-parameterized gates
• Challenges and opportunities in the supervised learning of quantum circuit outputs
• A quantum eigenvalue solver based on tensor networks
• Shot-Efficient ADAPT-VQE via Reused Pauli Measurements and Variance-Based Shot Allocation
• Efficient quantum simulation for translationally invariant systems
• Benchmarking Quantum Simulation of Chemical Hamiltonians using the Sorted-List Encoding