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Quantum computing is an emerging technology, promising a paradigm shift in computing, and allowing for speedups in many different problems. However, quantum devices are still in their early stages, most with only a small number qubits. This…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
While many classical algorithms rely on Laplace transforms, it has remained an open question whether these operations could be implemented efficiently on quantum computers. In this work, we introduce the Quantum Laplace Transform (QLT),…
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1…
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…
We explore the near-term intersection of quantum computing with the transport sector. To support near-term integration, we introduce a framework for assessing the suitability of transport optimization problems for obtaining potential…
Vacuum breakdown in accelerator structures is a critical challenge that occurs under high electric fields. In environments subjected to hydrogen ion irradiation or high beam losses, such as in Radio-Frequency Quadrupoles (RFQ), residual…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
The radiation reaction (RR) is expected to play a critical role in light-matter interactions at extreme intensity. Utilizing the theoretical analyses and three-dimensional (3D) numerical simulations, we demonstrate that electron reflection,…
A novel oxygen evolution reaction (OER) catalyst (3D S235-P steel) based on steel S235 substrate has been successfully prepared via a facile one-step surface modification. The standard Carbon Manganese steel was phosphorizated superficially…
A hot and dense state of nuclear matter, known as the quark-gluon plasma, is created in collisions of ultrarelativistic heavy nuclei. Highly energetic quarks and gluons, collectively referred to as partons, lose energy as they travel…
Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron…
In this study, we address the significant challenge of overcoming limitations in catalytic efficiency for the oxygen evolution reaction (OER). The current linear scaling relationships hinder the optimization of electrocatalytic performance.…
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost. Yet their vast compositional and…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…
The simulation of quantum dynamics on a digital quantum computer with parameterized circuits has widespread applications in fundamental and applied physics and chemistry. In this context, using the hybrid quantum-classical algorithm,…
Quantum computers have the potential to solve some important industrial and scientific problems with greater efficiency than classical computers. While most current realizations focus on two-level qubits, the underlying physics used in most…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
The promise of fault-tolerant quantum computing is challenged by environmental drift that relentlessly degrades the quality of quantum operations. The contemporary solution, halting the entire quantum computation for recalibration, is…