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Quantum Technologies meet Density-Functional Theory
Quantum technology (QT) refers to a group of several related fields of research in which quantum effects are employed as tools for technology, including quantum computing, quantum communication, quantum simulation and quantum sensing, imaging and metrology. Quantum technology applies the underlying principles of quantum-information theory (QIT) to the design of actual devices, algorithms and functionalities. For this purpose, systems such as ultracold atomic and molecular gases, trapped ions, quantum dots, superconducting qubits, semiconductor heterostructures, nanoscale particles and impurity spins, among others, have been used. However, as QT moves towards real-life applications, it encounters challenges that are not intrinsic to either QIT or QT, but unavoidable when dealing with real materials and devices, such as material properties, band structure, surface and impurity effects and many- body effects, in particular, electron correlation.
The implementation of quantum technologies thus encounters systems and problems typical of condensed-matter physics, materials science and quantum chemistry. In these fields, a large variety of powerful methods have been developed that, combined with modern (classical) computing power, allows to make material-specific first-principles predictions of system properties. We take density-functional theory (DFT) as representative of these methods, because it is the most widely used approach across chemistry, physics and materials science. However, the scope of our workshop is not limited to DFT in the strict sense, but aims to include other many-body and electronic-structure methods that can be used to perform calculations for systems used in QT. As DFT and related methods become applicable to ever more complex systems and situations, many of which outside the scope of alternative many-particle methodologies, and as QT becomes more and more concerned with operating in real systems and devices, it seems unavoidable that the two fields meet. Our target for the proposed workshop is to make this meeting as instructive and productive as possible.