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Article
Multidisciplinary Sciences
Alexander Teplukhin et al.
Summary: This work compares the performance of the Mukai QUBO solver and the Ocean qbsolv in solving the electronic structure problem and finds that the Mukai QUBO solver outperforms the Ocean qbsolv in terms of energy accuracy. This stimulates the further development of software for utilizing modern quantum annealers.
Article
Quantum Science & Technology
Yu Zhang et al.
Summary: This study presents an approach to reduce quantum circuit complexity for electronic structure calculations. The method divides the qubit space into clusters and connects them using a new dressed Hamiltonian, enabling accurate simulation with fewer resources.
NPJ QUANTUM INFORMATION
(2022)
Article
Quantum Science & Technology
Benjamin Zanger et al.
Summary: Researchers explore the potential of using quantum computers to solve differential equations through two approaches: basis encoding and fixed-point arithmetic on digital quantum computers, and representing and solving high-order Runge-Kutta methods as optimization problems on quantum annealers. Experimental results show that the quantum annealing approach holds the greatest potential for high-order implicit integration methods, while the digital arithmetic method could potentially be employed as an oracle within quantum search algorithms for inverse problems.
Article
Computer Science, Artificial Intelligence
Carlos Tavares et al.
Summary: As quantum computing approaches commercial implementation, quantum simulation emerges as a ground-breaking technology for various fields, including biology and chemistry. However, utilizing quantum algorithms in quantum chemistry poses theoretical and practical challenges, which are explored in a case study on hydrogen and lithium hydride molecules. Through studying the ground state energy of these molecules under the influence of electric fields, using variational quantum eigensolver method and STO-LG-type atomic orbitals, the challenges and potential solutions in quantum chemistry are examined.
Article
Quantum Science & Technology
Ilya G. Ryabinkin et al.
Summary: The iterative qubit coupled cluster (iQCC) method is a systematic variational approach for solving electronic structure problems on universal quantum computers. It reduces the number of iterations needed to achieve desired accuracy, and introduces corrections based on perturbation theory series for efficient evaluation on classical computers. Additionally, the method introduces the concept of qubit active-space to further reduce quantum resource requirements.
QUANTUM SCIENCE AND TECHNOLOGY
(2021)
Article
Multidisciplinary Sciences
Susan M. Mniszewski et al.
Summary: Quantum chemistry focuses on calculating molecular ground and excited states by solving the electronic Schrodinger equation, which is often approximated due to computational challenges. This paper introduces Quantum Community Detection to simplify the molecular Hamiltonian matrix, enabling calculation of approximate energies without chemical expertise. Proof-of-principle results demonstrate the potential for quantum computing to reduce complexity in electronic structure calculations as hardware advances.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Teng Bian et al.
Summary: The article introduces a complex scaling method for simulating molecular resonances on a quantum computer, involving transformations to second quantization and qubit space, as well as the direct measurement method to obtain complex eigenvalues. The method is successfully demonstrated on simulating the resonances of the H2- molecule, with validation from IBM Qiskit simulators and quantum computers.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dmitry A. Fedorov et al.
Summary: The paper introduces a method for running AIMD simulations on NISQ-era quantum computers, utilizing numerical calculation of energy gradients and correlated sampling technique with additional classical computations. The method has been successfully demonstrated for the H2 molecule on IBM quantum devices, and shown to be valid for larger molecules using full configuration interaction wave functions as quantum hardware and noise mitigation techniques improve.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Multidisciplinary Sciences
Nathalie P. de Leon et al.
Summary: Advances in quantum computing hardware technologies over the past two decades have been aimed at solving problems that classical computers cannot handle. Key materials challenges have been identified as limiting progress in quantum computing hardware platforms, requiring interdisciplinary collaboration beyond current boundaries.
Article
Multidisciplinary Sciences
Alexander Teplukhin et al.
Summary: The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry, with algorithmic advances and the potential of quantum annealers yet to be fully explored. The use of a D-Wave quantum annealer for calculations of excited electronic states of molecular systems demonstrates important applications in various fields, with accuracy dependent on the intermediate metaheuristic software called qbsolv.
SCIENTIFIC REPORTS
(2021)
Article
Physics, Multidisciplinary
Igor O. Sokolov et al.
Summary: Ab initio molecular dynamics is a powerful tool for predicting properties of molecular and condensed matter systems, with the development of quantum processors offering potential for efficient evaluation of accurate energies. This work explores the use of variational quantum algorithms to calculate precise atomic forces in AIMD, addressing statistical and hardware noise issues. Results show proposed algorithms can provide accurate MD trajectories in microcanonical ensemble, with applications to simple molecular systems and dynamics simulations on IBM quantum computers.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Multidisciplinary Sciences
Zixuan Hu et al.
SCIENTIFIC REPORTS
(2020)
Review
Physics, Multidisciplinary
Sam McArdle et al.
REVIEWS OF MODERN PHYSICS
(2020)
Article
Chemistry, Physical
He Ma et al.
NPJ COMPUTATIONAL MATERIALS
(2020)
Article
Multidisciplinary Sciences
Editorial Material
Multidisciplinary Sciences
Philip Hemmer
Article
Multidisciplinary Sciences
Alexander Teplukhin et al.
SCIENTIFIC REPORTS
(2020)
Article
Chemistry, Physical
Alexander Teplukhin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Review
Chemistry, Multidisciplinary
Yudong Cao et al.
Article
Chemistry, Physical
Alexander Teplukhin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2019)
Article
Multidisciplinary Sciences
Frank Arute et al.
Article
Optics
Siddhartha Srivastava et al.
Article
Chemistry, Physical
Rongxin Xia et al.
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Quantum Science & Technology
John Preskill
Article
Multidisciplinary Sciences
A Aspuru-Guzik et al.
