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Article
Chemistry, Physical
Ilias Magoulas et al.
Summary: Efficient quantum circuits are extended to arbitrary excitation ranks and their advantages over traditional methods are demonstrated through numerical simulations. In ADAPT-VQE, the number of CNOT gates is reduced while in SPQE, the number of residual element evaluations is significantly reduced compared to gradient element evaluations in ADAPT-VQE.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Quantum Science & Technology
Shi-Xin Zhang et al.
Summary: TensorCircuit is an open source quantum circuit simulator that utilizes tensor network contraction. It provides speed, flexibility, and code efficiency by being written entirely in Python and built on top of industry-standard machine learning frameworks. With features such as automatic differentiation, just-in-time compilation, vectorized parallelism, and hardware acceleration, TensorCircuit allows for simulations of larger and more complex quantum circuits compared to other simulators. It is particularly well-suited for variational algorithms based on parameterized quantum circuits.
Article
Physics, Multidisciplinary
Shibo Xu et al.
Summary: Non-Abelian anyons are exotic quasiparticle excitations that break the fermion-boson dichotomy and obey non-Abelian braiding statistics. Experimental observation of these anyons and their characterizing braiding statistics has been challenging and elusive. However, in this study, we demonstrate an experimental quantum digital simulation of non-Abelian anyons and their braiding statistics using a two-dimensional lattice of programmable superconducting qubits.
CHINESE PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Boy Choy et al.
Summary: Rapid advances in quantum computing have provided new opportunities for solving the central electronic structure problem in computational chemistry. In the noisy intermediate-scale quantum (NISQ) era, it is important to use quantum algorithms with short quantum circuits to maximize qubit efficiency. The construction of hardware efficient ansa''tze offers a potential solution, but increasing circuit depth to improve accuracy may result in an abundance of local minima that hinder global optimization. To investigate this phenomenon, we explore the energy landscapes of hardware-efficient circuits and propose a dimensionality reduction procedure that simplifies the energy landscape, speeds up optimization, and retains accuracy for the global minimum from both software and hardware perspectives.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Multidisciplinary Sciences
Rajeev Acharya et al.
Summary: Quantum error correction, achieved by encoding logical qubits within many physical qubits, can reduce errors and improve the performance of quantum computing. Researchers have demonstrated that their system of superconducting qubits has sufficient performance to overcome the additional errors from increasing qubit number. This experimental demonstration paves the way for reaching the logical error rates required for practical quantum computation.
Article
Multidisciplinary Sciences
Seunghoon Lee et al.
Summary: The authors find that an exponential quantum advantage is unlikely for generic problems in quantum chemistry, specifically for ground state energy estimation. Despite the intense interest in quantum computing applications, evidence for such an exponential advantage has yet to be found. While polynomial speedups may still be possible, assuming exponential speedups for this problem may not be realistic.
NATURE COMMUNICATIONS
(2023)
Article
Quantum Science & Technology
Honghui Shang et al.
Summary: Quantum computing is advancing towards commercial applications in chemical and biomedical sciences, but the lack of quantum resources in the current noisy intermediate-scale era hinders these explorations. Emulating quantum computing on classical computers is valuable for developing quantum algorithms and validating quantum hardware, yet existing simulators often face memory limitations, making large-scale quantum chemistry calculations challenging.
NPJ QUANTUM INFORMATION
(2023)
Article
Physics, Multidisciplinary
Weitang Li et al.
Summary: In this paper, a variational basis state encoding algorithm is proposed for digital quantum simulation of electron-phonon systems. This algorithm reduces the scaling of the number of qubits and quantum gates to O(1) for systems obeying the area law of entanglement entropy. The accuracy and efficiency of the approach are verified by both numerical simulation and realistic quantum hardware experiments.
PHYSICAL REVIEW RESEARCH
(2023)
Review
Chemistry, Multidisciplinary
Abhinav Anand et al.
Summary: This article provides a review of the Unitary Coupled Cluster (UCC) ansatz and related methods used to solve electronic structure problems on quantum computers. It covers the history and formulation of the Coupled Cluster (CC) methods, including the application of UCC in quantum computing. The article discusses the implementation of UCC and its derived methods specific to quantum computing. It concludes with a summary of the reviewed methods and a reflection on open problems in the field.
CHEMICAL SOCIETY REVIEWS
(2022)
Article
Physics, Multidisciplinary
Feng Pan et al.
Summary: This study proposes a tensor network approach to compute amplitudes and probabilities for a large number of correlated bitstrings in quantum circuits. The method is applied to Google's Sycamore circuits and provides datasets and benchmarks for developing approximate simulation methods. Additionally, the proposed method is extended to a more efficient full-amplitude simulation approach. It is anticipated that this method will pave the way for combining tensor network-based classical computations and near-term quantum computations for solving challenging problems in the real world.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Ivana Mihalikova et al.
Summary: New approaches in computational quantum chemistry are being developed using quantum computing, although current quantum resources are noisy and scarce. The study focuses on how errors affect the VQE algorithm and how to efficiently utilize available resources for precise computational results.
Article
Chemistry, Physical
Chee-Kong Lee et al.
Summary: Quantum computers have the potential to simulate chemical systems beyond classical computers. Recent advances in hybrid quantum-classical approaches have enabled the determination of ground or low energy states of molecular systems. This study extends quantum simulations of chemistry to time-dependent processes by simulating energy transfer in organic semiconducting molecules.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Chee-Kong Lee et al.
Summary: This study presents a variational simulation method for real-space quantum dynamics suitable for noisy intermediate-scale quantum devices. By solving the quantum dynamics problem using a quantum computer within the low-energy subspace, the computational efficiency and measurement cost issues of existing algorithms are addressed. Numerical experiments demonstrate the effectiveness of the proposed method, opening up possibilities for simulating chemical dynamics with NISQ hardware.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Nicholas H. Stair et al.
Summary: QFORTE is a comprehensive development tool for new quantum simulation algorithms that incorporates various functionality and algorithms, allowing easy implementation of new algorithms and execution of existing algorithms with minimal code.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Josh J. M. Kirsopp et al.
Summary: We have demonstrated a hybrid classical and quantum computational workflow for quantifying protein-ligand interactions. By calculating binding energy differences on real quantum computers, this study sheds light on the hardware and software requirements for applying NISQ algorithms in drug design.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Review
Physics, Multidisciplinary
Jules Tilly et al.
Summary: The variational quantum eigensolver (VQE) is a method used to compute the ground state energy of a Hamiltonian, which is important in quantum chemistry and condensed matter physics. It has the advantage of being able to model complex wavefunctions in polynomial time, making it a promising application for quantum computing. However, there are still many open questions regarding optimization, quantum noise, and other challenges, which require further research and exploration.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Weitang Li et al.
Summary: Quantum computing has great potential in predicting chemical properties, but accurately simulating large realistic molecules remains challenging due to limitations of quantum hardware. This study proposes a method to overcome these limitations and demonstrates the potential of near-term quantum computers in solving real chemical problems.
Article
Optics
Changsu Cao et al.
Summary: This paper introduces a method that utilizes point-group symmetry to reduce the number of operators in a quantum circuit, addressing the issue of circuit depth bottleneck when applying the variational quantum eigensolver to large molecules. Experimental results show that this method can significantly reduce the number of operators in molecules such as C2H4, providing insights for future research in constructing even shallower ansatz and simulating even larger scale systems.
Article
Materials Science, Multidisciplinary
Lana Mineh et al.
Summary: By using embedding methods, the problem of calculating the ground state properties of a Hamiltonian can be transformed into finding the ground state of a smaller Hamiltonian. This paper investigates the implementation of density matrix embedding theory (DMET) on a quantum computer to solve the Hubbard model. Through detailed numerical simulations, it is found that the combination of DMET and VQE is effective in reproducing the ground state properties of the model.
Review
Chemistry, Multidisciplinary
Pauline J. Ollitrault et al.
Summary: Simulating molecular dynamics within a comprehensive quantum framework is a challenge due to exponential scaling of computational cost. The Born-Oppenheimer and non-adiabatic dynamics are important for handling electron-nuclear couplings, and quantum algorithms show promise in reducing the computational complexity.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Chemistry, Physical
Chee-Kong Lee et al.
Summary: This work develops a workflow that combines multi-scale modeling and a time-dependent variational quantum algorithm to compute the linear spectroscopy of systems interacting with their condensed-phase environment. By numerically simulating the UV-vis absorption spectra of organic semiconductors, the feasibility and advantages of this approach are demonstrated. This dynamic approach captures spectral features overlooked by static methods and has the potential to be extended to nonlinear multi-dimensional spectroscopy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Jia Chen et al.
Summary: The factorized form of UCC shows similar accuracy to conventional CC for weakly correlated molecules and significantly outperforms CI for strongly correlated molecules, making it an accurate, efficient, and reliable electronic structure method in both weakly and strongly correlated regions. This classical algorithm allows for robust benchmarking of anticipated quantum computing results and application of coupled-cluster techniques to more strongly correlated molecules.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Qi Gao et al.
Summary: The study utilizes VQE to investigate biradical systems on quantum simulators and devices, providing guidelines for selecting active spaces in chemical systems. Results show that VQE on a quantum simulator reproduces results from Full CI, while calculations on a quantum device exhibit deviations from exact values.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Quantum Science & Technology
Jakob S. Kottmann et al.
Summary: Variational quantum algorithms are promising for near-term quantum computers, but lack standardized methods in algorithmic development. Heuristics are crucial, leading to a high demand for flexible and reliable ways to implement, test, and share new ideas. tequila is a Python development package designed for fast and flexible implementation, prototyping, and deployment of novel quantum algorithms.
QUANTUM SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Physical
Julia E. Rice et al.
Summary: Quantum chemistry simulations of industrially relevant molecules are conducted using variational quantum algorithms for near-term quantum devices. Calculations of energies and dipole moments are focused on the dissociation curves of lithium hydride, hydrogen sulfide, lithium hydrogen sulfide, and lithium sulfide, with a novel approach to dipole moment calculations on quantum hardware.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Quantum Science & Technology
Nicholas C. Rubin et al.
Summary: The Fermionic Quantum Emulator (FQE) is a collection of protocols for efficiently emulating quantum dynamics of fermions by taking advantage of common symmetries. By reducing memory footprint and utilizing custom evolution routines for sparse and dense Hamiltonians, FQE allows for the study of significantly larger quantum circuits at modest computational cost. This release paper outlines the technical details of simulation methods and key advantages.
Article
Multidisciplinary Sciences
Ming Gong et al.
Summary: The study designed and fabricated a high-fidelity two-dimensional superconducting qubit array, demonstrating single- and double-particle quantum walks, realizing a Mach-Zehnder interferometer, and observing interference fringes. This work represents a milestone in bringing larger-scale quantum applications closer to realization on noisy intermediate-scale quantum processors.
Article
Chemistry, Physical
Qi Gao et al.
Summary: A quantum chemistry study was conducted on the first singlet and triplet excited states of phenylsulfonyl-carbazole compounds, with quantum simulations on devices showing excellent agreement with experimental data. By utilizing state tomography to purify quantum states and correct energy values, large errors in unmitigated results could be improved to minimal differences with exact values, leading to excellent agreement between predicted values by quantum simulations and those found in experiments.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Physics, Multidisciplinary
Alexander Miessen et al.
Summary: Traditional quantum algorithms for quantum dynamics simulations rely on the Trotter approximation, but are limited by hardware constraints. In contrast, variational quantum algorithms have emerged as an indispensable alternative for small-scale simulations on current hardware. Despite recent developments in VQAs for quantum dynamics, a detailed assessment of their efficiency and scalability has not yet been presented.
PHYSICAL REVIEW RESEARCH
(2021)
Review
Physics, Applied
M. Cerezo et al.
Summary: Variational quantum algorithms, utilizing classical optimizers to train parameterized quantum circuits, have emerged as a leading strategy to address the limitations of quantum computing. Despite challenges, they appear to be the best hope for achieving quantum advantage.
NATURE REVIEWS PHYSICS
(2021)
Article
Quantum Science & Technology
Yong-Xin Yao et al.
Summary: The study introduces an adaptive variational quantum dynamics simulation method that dynamically expands the variational wave-function ansatz to achieve high-precision quantum dynamics simulations. This approach demonstrates high fidelity and more efficient quantum circuits in specific models.
Article
Physics, Multidisciplinary
Song Cheng et al.
Summary: In this study, random quantum circuits in one dimension were simulated using matrix product density operators (MPDOs) for different noise models. The MPDO method proved to approximate noisy output quantum states better than the method based on matrix product states (MPSs). With a relatively small inner dimension needed for simulation, the MPDO method may have significantly less resource cost than MPO in case of weak system noise.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Jakob S. Kottmann et al.
Summary: The study developed computationally affordable and encoding independent gradient evaluation procedures for unitary coupled-cluster type operators applicable on quantum computers, allowing for evaluation of the gradient of an expectation value using four similar expectation values to reduce cost and enabling the construction of differentiable objective functions. Initial applications were illustrated through extended adaptive approaches for electronic ground and excited states.
Article
Optics
Vincent E. Elfving et al.
Summary: Researchers have developed a highly efficient quantum simulation algorithm by combining the seniority-zero approximation of computational quantum chemistry with techniques for simulating molecular chemistry on gate-based quantum computers. By using the paired-electron approximation, quantum resources are saved, and increasing the basis set can lead to more accurate results and reductions in the number of necessary quantum computing runs. An error mitigation scheme based on postselection also shows promise for NISQ implementation.
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Ilya G. Ryabinkin et al.
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(2020)
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Igor O. Sokolov et al.
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(2020)
Review
Physics, Multidisciplinary
Sam McArdle et al.
REVIEWS OF MODERN PHYSICS
(2020)
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Quantum Science & Technology
Yunseong Nam et al.
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(2020)
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Nicolas P. D. Sawaya et al.
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