Related papers: Molecular Dynamics on Quantum Annealers
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
Quantum annealing is a proposed combinatorial optimization technique meant to exploit quantum mechanical effects such as tunneling and entanglement. Real-world quantum annealing-based solvers require a combination of annealing and classical…
The quantum dynamic equation (QDE) of machine learning is obtained based on Schr\"odinger equation and potential energy equivalence relationship. Through Wick rotation, the relationship between quantum dynamics and thermodynamics is also…
The role of differential equations (DEs) in science and engineering is of paramount importance, as they provide the mathematical framework for a multitude of natural phenomena. Since quantum computers promise significant advantages over…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
Molecular docking, which aims to find the most stable interacting configuration of a set of molecules, is of critical importance to drug discovery. Although a considerable number of classical algorithms have been developed to carry out…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Quantum computing, along with quantum metrology and quantum communication, are disruptive technologies that promise, in the near future, to impact different sectors of academic research and industry. Among the computational challenges with…
In this work, we present the integration of Qiskit Nature's quantum chemistry solvers into the Atomic Simulation Environment (ASE), enabling hybrid quantum-classical workflows for force-driven atomistic simulations. This coupling allows the…
Quantum computing promises exponential improvements in solving large systems of partial differential equations (PDE), which forms a bottleneck in high-resolution computational fluid dynamics (CFD) simulations, in, among others, aerospace…
This work is a benchmark study for quantum-classical computing method with a real-world optimization problem from industry. The problem involves scheduling and balancing jobs on different machines, with a non-linear objective function. We…
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…
To increase efficiency in automotive manufacturing, newly produced vehicles can move autonomously from the production line to the distribution area. This requires an optimal placement of sensors to ensure full coverage while minimizing the…
Hybrid-quantum classical optimization has emerged as a promising direction for addressing financial decision problems under current quantum hardware constraints. In this work we present a practical end-to-end portfolio optimization pipeline…
Using optimal phasor measurement unit placement as a prototypical problem, we assess the computational viability of the current generation D-Wave Systems 2000Q quantum annealer for power systems design problems. We reformulate minimum…
With the increasing popularity of quantum computing and in particular quantum annealing, there has been growing research to evaluate the meta-heuristic for various problems in linear algebra: from linear least squares to matrix and tensor…
The observation of an unequivocal quantum speedup remains an elusive objective for quantum computing. The D-Wave quantum annealing processors have been at the forefront of experimental attempts to address this goal, given their relatively…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…