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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 increasingly complex quantum electronic circuits with a number of coupled quantum degrees of freedom will become intractable to be simulated on classical computers, and requires quantum computers for an efficient simulation. In turn, it…

Simulation is essential for developing quantum hardware and algorithms. However, simulating quantum circuits on classical hardware is challenging due to the exponential scaling of quantum state space. While factorized tensors can greatly…

Quantum computing is a highly abstract scientific discipline, which, however, is expected to have great practical relevance in future information technology. This forces educators to seek new methods to teach quantum computing for students…

We introduce DeepQuantum, an open-source, PyTorch-based software platform for quantum machine learning and photonic quantum computing. This AI-enhanced framework enables efficient design and execution of hybrid quantum-classical models and…

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…

Quantum computing is a promising technology that harnesses the peculiarities of quantum mechanics to deliver computational speedups for some problems that are intractable to solve on a classical computer. Current generation noisy…

Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and…

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 rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…

Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real…

Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…

Quantum computing with qudits, an extension of qubits to multiple levels, is a research field less mature than qubit-based quantum computing. However, qudits can offer some advantages over qubits, by representing information with fewer…

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…

We introduce AriaQuanta, a powerful and flexible tool for designing, simulating, and implementing quantum circuits. This open-source software is designed to make it easy for users of all experience levels to learn and use quantum computing.…

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…

A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into…

We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…

QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…

Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An…