Multifrequency electron paramagnetic resonance (EPR) methodologies combined with density functional theory (DFT) modeling are used to monitor the local structure of cupric ions doped into a porous ...

Quantum Hamiltonian simulation is one of the most promising applications of quantum computing and forms the basis for many quantum algorithms. Benchmarking them is an important gauge of progress in ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic ...

The Ising model is useful in searching for (sub)-optimal solutions of combinatorial optimization problems (COPs). CMOS implementations of Ising model-based solvers, commonly referred to as Ising ...