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Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
Context. As increasingly more spectroscopic data are being delivered by medium- and high-resolving power multi-object spectrographs, more automatic stellar parameter determination softwares are being developed. The quality of the spectra…
The simulation of light scattering by particles on a substrate with the $T$-matrix method relies on the expansion of the scattered field in spherical waves, followed by a plane wave expansion to allow the evaluation of the reflection from…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
Knowledge of surface forces is the key to understanding a large number of processes in fields ranging from physics to material science and biology. The most common method to study surfaces is dynamic atomic force microscopy (AFM). Dynamic…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…
Transmission spectroscopy is currently the technique best suited to study a wide range of planetary atmospheres, leveraging the filtering of a star's light by a planet's atmosphere rather than its own emission. However, as both a planet and…
We investigate the ultrafast electron dynamics of a model of a wide-bandgap material with inner, valence, and conduction bands excited by an intense few-femtosecond pump and monitored by a delayed attosecond extreme-ultraviolet probe pulse.…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
We present a conceptually simple and technically straightforward method for calculating photoelectron wavefunctions that is easily integrable with standard wavefunction-based density-functional-theory packages. Our method is based on the…
Aiming to capture the formation and eruption of flux ropes (FRs) in the source active regions (ARs), we simulate the coronal magnetic field evolution of the AR 11429 employing the time-dependent magneto-friction model (TMF). The initial…
We performed angle-resolved photoemission spectroscopy (ARPES) of bulk 2H-WSe$_2$ for different crystal orientations linked to each other by time-reversal symmetry. We introduce a new observable called time-reversal dichroism in…
Angle-resolved photoemission spectroscopy (ARPES), an experimental technique based on the photoelectric effect, is arguably the most powerful method for probing the electronic structure of solids. The past decade has witnessed notable…
Ultrafast spectroscopies have become an important tool for elucidating the microscopic description and dynamical properties of quantum materials. In particular, by tracking the dynamics of non-thermal electrons, a material's dominant…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Various technical developments extended the potential of angle-resolved photoemission (ARPES) tremendously during the last twenty years. In particular improved momentum, energy and spin resolution as well as the use of photon energies from…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…