相关论文: Simulation of many-electron systems that exchange …
Electron transport in realistic physical and chemical systems often involves the non-trivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open…
Climate change presents an existential threat to human societies and the Earth's ecosystems more generally. Mitigation strategies naturally require solving a wide range of challenging problems in science, engineering, and economics. In this…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
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 computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
The study of the physical properties of open quantum systems is at the heart of many present investigations which aim to describe their dynamical evolution, on theoretical ground and through physical realizations. Here we develop a…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Quantum computing is an exciting field that uses quantum principles, such as quantum superposition and entanglement, to tackle complex computational problems. Superconducting quantum circuits, based on Josephson junctions, is one of the…
Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…