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We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
We report a spectral ellipsometry study of multilayers composed of superconducting YBa$_2$Cu$_3$O$_{6+\delta}$ (YBCO) and ferromagnetic La$_{0.7}$Ca$_{0.3}$MnO$_3$ in the spectral range of 0.7 - 6.5 eV. With increasing YBCO sublayer…
We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
Due to the electron correlation, a fast removal of an electron from a molecule may create a coherent superposition of cationic states and in this way initiate pure electronic dynamics in which the hole-charge left by ionization migrates…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
We investigate the orbital-to-charge current conversion in CoFeB|CuO bilayers as a function of CuO thickness, employing orbital pumping via ferromagnetic resonance. The dynamic injection of orbital angular momentum into the CuO layer…
We show that multi-orbital and density-induced tunneling have a significant impact on the phase diagram of bosonic atoms in optical lattices. Off-site interactions lead to density-induced hopping, the so-called bond-charge interactions,…
The physical and mathematical properties of the non-linearly coupled black-hole-orbiting-ring system are studied analytically to second order in the dimensionless angular velocity $M_{\text{ir}}\omega_{\text{H}}$ of the black-hole horizon…
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of polarization, Born-effective charges and topological invariants using a…
A test particle possessing spin angular momentum moves along a non-geodesic path due to an additional spin-curvature force. We study the spinning test particle moving in the vicinity of the electrically charged black hole formation in…
We develop a model for charge trapping on conjugated polymer chains using a continuous representation of the polymer. By constraining the motion to along the chain, we find that kinks along the chain serve as points of attraction and can…
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…
AGN disks have been proposed as promising locations for the mergers of stellar mass black hole binaries (BBHs). Much recent work has been done on this merger channel, but the majority focuses on stellar mass black holes (BHs) orbiting in…
In solids, strong repulsion between electrons can inhibit their movement and result in a "Mott" metal-to-insulator transition (MIT), a fundamental phenomenon whose understanding has remained a challenge for over 50 years. A key issue is how…
Globular clusters (GCs) may harbour intermediate-mass black holes (IMBHs) at their centres. In these dynamically active environments stellar-mass black holes (SBHs) sink to the center soon after formation, due to dynamical friction and…