相关论文: Calculation of molecular vibrational spectra on a …
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
Quantum annealing is a method developed to solve combinatorial optimization problems by utilizing quantum bits. Solving such problems corresponds to minimizing a cost function defined over binary variables. However, in many practical cases,…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
We investigate the possibility and current limitations of flow computations using quantum annealers by solving a fundamental flow problem on Ising machines. As a fundamental problem, we consider the one-dimensional advection-diffusion…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Quantum annealing devices have been subject to various analyses in order to classify their usefulness for practical applications. While it has been successfully proven that such systems can in general be used for solving combinatorial…
Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…
Quantum annealing is a type of analog computation that aims to use quantum mechanical fluctuations in search of optimal solutions of QUBO (quadratic unconstrained binary optimization) or, equivalently, Ising problems. Since NP-hard problems…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Quantum annealers provide an effective framework for solving large-scale combinatorial optimization problems. This work presents a novel methodology for training Variational Quantum Algorithms (VQAs) by reformulating the parameter…