Related papers: Localized intrinsic bond orbitals decode correlate…
Merging black holes produce the loudest signal in the detectors. However, this is the most difficult signal to accurately predict with analytical techniques. Only computer simulations can account for the nonlinear physics during the…
We present frequency-matched strobo-spectroscopy (FMSS) of charge migration (CM) in bromobutadiyne, simulated with time-dependent density-functional theory. CM+FMSS is a pump-probe scheme that uses a frequency-matched HHG-driving laser as…
Ultracold hybrid ion-atom traps offer the possibility of microscopic manipulation of quantum coherences in the gas using the ion as a probe. However, inelastic processes, particularly charge transfer can be a significant process of ion loss…
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Intracellular phagosomes have a lipid bilayer encapsulated fluidic shell outside the particle, on the outer side of which, molecular motors are attached. An optically trapped spherical birefringent particle phagosome provides an ideal…
We report on high-resolution simulations that explore the orbital decay of massive black hole (MBH) pairs with masses between $10^5$ and $10^7 M_{\odot}$ embedded in a circumnuclear gas disk (CND). An adiabatic equation of state is adopted,…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
The dynamics and instability of the magnetized jets connected to jet acceleration are complicated and are not yet well understood. Quasi-periodic oscillations (QPOs) as special timing features in black hole systems can directly probe…
This paper presents a systematic study of the chaotic dynamics of charged test particles around purely magnetically charged black holes immersed in a uniform external magnetic field within the framework of Einstein-ModMax theory. By…
Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to…
The localized (particle-like) correlated electrons deserve particular attention as they govern various exotic quantum phenomena, such as quantum spin liquids, Wigner crystals, and Mott insulators in correlated systems. However, direct…
We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…
We consider electromagnetic fields and charged particle dynamics around non-singular black holes in conformal gravity immersed in an external, asymptotically uniform magnetic field. First, we obtain analytic solutions of the electromagnetic…
We theoretically investigate correlated electron-hole states in vertically coupled quantum dots. Employing a prototypical double-dot confinement and a configuration-interaction description for the electron-hole states, it is shown that the…
The equations of motion of two point masses have recently been derived at the 3PN approximation of general relativity. From that work we determine the location of the innermost circular orbit or ICO, defined by the minimum of the binary's…
We present a time-domain technique based on rapid bias polarity switching (BiPS) to probe charge transport and near-surface defects in halide perovskite single crystals. The method exploits interfacial extraction barriers, which cause…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…
Energetic particle fluxes in the outer magnetosphere present a significant challenge to modelling efforts as they can vary by orders of magnitude in response to solar wind driving conditions. In this article, we demonstrate the ability to…