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We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecule as an optimization problem for a composite Lagrangian…
We present a number of quantum computing patterns that build on top of fundamental algorithms, that can be applied to solving concrete, NP-hard problems. In particular, we introduce the concept of a quantum dictionary as a summation of…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Cosmology is in an era of rapid discovery especially in areas related to dark energy, dark matter and inflation. Quantum cosmology treats the cosmology quantum mechanically and is important when quantum effects need to be accounted for,…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Adiabatic quantum computation is a paradigmatic model aiming to solve a computational problem by finding the many-body ground state encapsulating the solution. However, its use of an adiabatic evolution depending on the spectral gap of an…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Quantum computers have attracted much attention in recent years. This is because the development of the actual quantum machine is accelerating. Research on how to use quantum computers is active in the fields such as quantum chemistry and…
The superpositional wave function oscillations for finite-time implementation of quantum algorithms modifies the desired interference required for quantum computing. We propose a scheme with trapped ultracold ion-pairs being qubits to…
Quantum computing and modern tensor-based computing have a strong connection, which is especially demonstrated by simulating quantum computations with tensor networks. The other direction is less studied: quantum computing is not often…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
We study quantum computing algorithms for solving certain constrained resource allocation problems we coin as Mission Covering Optimization (MCO). We compare formulations of constrained optimization problems using Quantum Annealing…
We present a variational quantum algorithm for structural mechanical problems, specifically addressing crack opening simulations that traditionally require extensive computational resources. Our approach provides an alternative solution for…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
Quantum computing is gaining attention as a new approach for solving complex problems in many scientific fields. In atmospheric and oceanic sciences, it may help reduce computational costs of simulating large and nonlinear systems. However,…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…