Related papers: Progress and Challenges in Ab Initio Simulations o…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
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…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
We review two algorithmic advances that bring us closer to reliable quantum simulations of model systems in high energy physics and beyond on noisy intermediate-scale quantum (NISQ) devices. The first method is the dimensional expressivity…
While experimental advancements continue to expand the capabilities to control and probe non-equilibrium quantum matter at an unprecedented level, the numerical simulation of the dynamics of correlated quantum systems remains a pivotal…
The concept of quantum computing has inspired a whole new generation of scientists, including physicists, engineers, and computer scientists, to fundamentally change the landscape of information technology. With experimental demonstrations…
Quantum hardware has the potential to efficiently solve computationally difficult problems in physics and chemistry to reap enormous practical rewards. Analogue quantum simulation accomplishes this by using the dynamics of a controlled…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
In this paper, the application of quantum simulations and quantum machine learning to solve low-energy nuclear physics problems is explored. The use of quantum computing to deal with nuclear physics problems is, in general, in its infancy…
Quantum simulation is a potentially powerful application of quantum computing, holding the promise to be able to emulate interesting quantum systems beyond the reach of classical computing methods. Despite such promising applications, and…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Enhancing optical nonlinearities so that they become appreciable on the single photon level and lead to nonclassical light fields has been a central objective in quantum optics for many years. After this has been achieved in individual…