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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…
We apply numerical optimization and linear algebra algorithms for classical computers to the problem of automatically synthesizing algorithms for quantum computers. Using our framework, we apply several common techniques from these…
Hybrid classical-quantum algorithms aim at variationally solving optimisation problems, using a feedback loop between a classical computer and a quantum co-processor, while benefitting from quantum resources. Here we present experiments…
Quantum computing promises to solve problems beyond the reach of classical computers, but today's quantum hardware is error-prone and much slower than classical hardware. Every quantum operation is costly, making it crucial to minimize…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when…
The quantum to classical transition maybe caused by decoherence or by dynamical collapse of the wave-function. We propose quantum discord as a tool, 1) for comparing and contrasting the role of a collapse model (Continuous Spontaneous…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…
Quantum computers use quantum mechanical phenomena to perform conventionally intractable calculations for specific problems. Despite being universal machines, quantum computers are not expected to replace classical computers, but rather, to…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
In classical computing, analog approaches have sometimes appeared to be more powerful than they really are. This occurs when resources, particularly precision, are not appropriately taken into account. While the same should also hold for…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. Quantum computational algorithms have the potential to be an exciting new way of studying quantum cosmology. In quantum…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
Quantum computing improves substantially on known classical algorithms for various important problems, but the nature of the relationship between quantum and classical computing is not yet fully understood. This relationship can be…
Search is one of the most commonly used primitives in quantum algorithm design. It is known that quadratic speedups provided by Grover's algorithm are optimal, and no faster quantum algorithms for Search exist. While it is known that at…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
We devise a classical algorithm which efficiently computes the quantum expectation values arising in a class of continuous variable quantum circuits wherein the final quantum observable | after the Heisenberg evolution associated with the…
The quest for real-time dynamic optimization solutions in the process industry represents a formidable computational challenge, particularly within the realm of applications like model-predictive control, where rapid and reliable…