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Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
Current quantum computing devices have different strengths and weaknesses depending on their architectures. This means that flexible approaches to circuit design are necessary. We address this task by introducing a novel space-efficient…
The escalating impacts of climate change and the increasing demand for sustainable development and natural resource management necessitate innovative technological solutions. Quantum computing (QC) has emerged as a promising tool with the…
This is a review of recent research exploring and extending present-day quantum computing capabilities for fusion energy science applications. We begin with a brief tutorial on both ideal and open quantum dynamics, universal quantum…
Quantum computing has demonstrated potential for solving complex optimization problems; however, its application to spatial regionalization remains underexplored. Spatial contiguity, a fundamental constraint requiring spatial entities to…
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…
The pursuit of energy transition necessitates the coordination of several technologies, including more efficient and cost-effective distributed energy resources (DERs), smart grids, carbon capture, utilization, and storage (CCUS),…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
The unique capability of quantum mechanics to evolve alternative possibilities in parallel is appealing and over the years a number of quantum algorithms have been developed offering great computational benefits. Systems coupled to the…
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small…
This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Protein folding processes are a vital aspect of molecular biology that is hard to simulate with conventional computers. Quantum algorithms have been proven superior for certain problems and may help tackle this complex life science…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…