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Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
The low-temperature electronic and magnetic properties of NH$_4$V$_2$O$_5$, an isoelectronic analog of the spin-ladder compound $\alpha'$-NaV$_2$O$_5$, are investigated using DFT+$U$ calculations. Two charge-ordering patterns - zigzag and…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
This study examines the increasing complexity in the magnetic properties of small $n$ = 3, 4, 5, 6 spin-1/2 quantum rings. Using an exact diagonalization of the isotropic Heisenberg Hamiltonian with nearest and next-nearest neighbor…
Exact calculated time evolutions in the framework of a many-electron model of itinerant magnetism provide new insights into the laser-induced ultrafast demagnetization observed in ferromagnetic (FM) transition metal thin films. The…
We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…
Transport of charge carriers in mechanically soft semiconductors is mainly limited by their interaction with slow intermolecular phonons. Carrier motion exhibits a crossover from superdiffusive to subdiffusive, producing a distinct…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
We investigate an effective model Hamiltonian for organometallic complexes that are widely used in optoelectronic devices. The two most important parameters in the model are $J$, the effective exchange interaction between the $\pi$ and…
Energetic disorder in disordered organic solids has been found to alter their physical parameters. Here, we have demonstrated, by means of Monte-Carlo simulation and experiments, that the electroluminescence (EL) spectrum is dependent on…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
We formulate a quantitative theory of non-local electron transport in three-terminal disordered ferromagnet-superconductor-ferromagnet structures. We demonstrate that magnetic effects have different implications: While strong exchange field…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
Ring geometries have fascinated experimental and theoretical physicists over many years. Open rings connected to leads allow the observation of the Aharonov-Bohm effect, a paradigm of quantum mechanical phase coherence. The phase coherence…
We present a model of charge transport in organic molecular semiconductors based on the effects of lattice fluctuations on the quantum coherence of the electronic state of the charge carrier. Thermal intermolecular phonons and librations…
We present a systematic investigation of molecule-metal interactions for transition-metal phthalocyanines (TMPc, with TM = Fe, Co, Ni, Cu) adsorbed on Ag(100). Scanning tunneling spectroscopy and density functional theory provide insight…
$^7$Li and $^1$H NMR and magnetization measurements in \lpc (Pc$\equiv$C$_{32}$H$_{16}$N$_8$), recently proposed as a strongly correlated metal, are presented. Two different low-frequency dynamics are evidenced. The first one, probed by…
The ultrafast dynamics of charge carriers in solids plays a pivotal role in emerging optoelectronics, photonics, energy harvesting, and quantum technology applications. However, the investigation and direct visualization of such…
Understanding the microscopic spatio-temporal dynamics of nonequilibrium charge carriers in heterosystems promises optimization of process and device design towards desired energy transfer. Hot electron transport is governed by scattering…
The influence of an electron-vibrational coupling on the laser control of electron transport through a molecular wire that is attached to several electronic leads is investigated. These molecular vibrational modes induce an effective…