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 and structural properties is strongly improved, particula ...
The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...
This work is concerned with the computation of the action of a matrix function f(A), such as the matrix exponential or the matrix square root, on a vector b. For a general matrix A, this can be done by computing the compression of A onto a suitable Krylov ...
This article describes a field-based analytical model of single-sided linear induction motors (SLIMs) that explicitly considers the following effects altogether: finite motor length, magnetomotive force mmf space harmonics, slot effect, edge effect, and ta ...
Isolated attosecond pulses from an X-ray free-electron laser are in high demand for attosecond science, which enables the probing of electron dynamics by X-ray nonlinear spectroscopy and single-particle imaging.The aim of this thesis is to simulate attos ...
Chaos sets a fundamental limit to quantum-information processing schemes. We study the onset of chaos in spatially extended quantum many-body systems that are relevant to quantum optical devices. We consider an extended version of the Tavis-Cummings model ...
Rubble stone masonry is a common construction typology of historical city centres and vernacular architecture. While past earthquakes have shown that it is one of the most vulnerable masonry construction typologies, there are few experimental campaigns giv ...
In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...
