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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…
Quantum Computers offer an intriguing challenge in modern Computer Science. With the inevitable physical limitations to Moore's Law, quantum hardware provides avenues to solve grander problems faster by utilizing Quantum Mechanical…
Many methods solve Poisson equations by using grid techniques which discretize the problem in each dimension. Most of these algorithms are subject to the curse of dimensionality, so that they need exponential runtime. In the paper "Quantum…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
Practical applications of quantum computing depend on fault-tolerant devices with error correction. Today, the most promising approach is a class of error-correcting codes called surface codes. We study the problem of compiling quantum…
Computational modeling of cellular systems, where reactants are governed by biochemical equations and physical representations, requires extensive classical computing resources. These limitations significantly constrain the system size and…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
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…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum computation offers a promising new kind of information processing, where the non-classical features of quantum mechanics can be harnessed and exploited. A number of models of quantum computation exist, including the now well-studied…
Quantum computing provides a novel approach to addressing conventionally intractable issues in large-scale optimization. Space logistics missions require the efficient routing of payloads, spacecraft, and resources across complex networks,…
The development of quantum computers has been the stimulus that enables the realization of Quantum Machine Learning (QML), an area that integrates the calculational framework of quantum mechanics with the adaptive properties of classical…
Combining quantum computers with classical compute power has become a standard means for developing algorithms that are eventually supposed to beat any purely classical alternatives. While in-principle advantages for solution quality or…
Quantum computing promises to provide the next step up in computational power for diverse application areas. In this review, we examine the science behind the quantum hype, and the breakthroughs required to achieve true quantum advantage in…
Mathematical models of quantum computers such as a multidimensional quantum Turing machine and quantum circuits are described and its relations with lattice spin models are discussed. One of the main open problems one has to solve if one…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
Despite numerous advances in the field and a seemingly ever-increasing amount of investment, we are still some years away from seeing a production quantum computer in action. However, it is possible to make some educated guesses about the…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…