相关论文: Connection between charge transfer and alloying co…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
The dependencies of charged particle pseudorapidity density and transverse energy pseudorapidity density at midrapidity on the collision energy and on the number of nucleon participants, or centrality, measured in nucleus-nucleus collisions…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
Low-energy inelastic collisions with neutral hydrogen atoms are important processes in stellar atmospheres, and a persistent source of uncertainty in non-LTE modelling of stellar spectra. We have calculated and studied excitation and charge…
Electrons floating on the surface of liquid helium are possible qubits for quantum information processing. Varying electric potentials do not modify spin states, which allows their transport on helium using a charge-coupled device…
Contact electrification, or tribocharging, is pertinent to a broad range of industrial and natural processes involving dielectric materials. However, the basic mechanism by which charge is transferred between insulators is still unclear.…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
Charge Coupled Devices (CCDs) have been successfully used in several high energy physics experiments over the past two decades. Their high spatial resolution and thin sensitive layers make them an excellent tool for studying short-lived…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using…
The two available Mg2p^{-1} spectra of the recently discovered high-temperature superconducting MgB_2 crystal exhibit interesting structures, but contradict each other. This motivated us to perform ab initio calculations on the core-level…
Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…
The possibility of observing correlation-driven charge migration has been a driving force behind theoretical and experimental developments in the field of attosecond molecular science since its inception. Despite significant…