Related papers: Electronic Fluctuations and Ionic Dynamics in Molt…
Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…
The transport and dispersion of multiple species of charged ions are central to many biological and physical processes, including electrokinetic ion separation. However, most theoretical studies of dispersion in channels have focused on…
In this study, we investigate the behaviour of sedimenting solid particles and the influence of microscopic particle dynamics on the collective motion of a sedimenting cloud. Departing from conventional direct numerical simulations (DNS),…
Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light band effective-masses, leading to a strongly-interacting…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
In order to compare theoretical calculations of thermal fluctuations of conserved quantities, such as charge susceptibilities or the specific heat, to experimentally measured correlations and fluctuations in heavy ion collisions, one must…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
The results are reported of molecular dynamics simulations of the static longitudinal dielectric and response functions for molten AgI at 923 K using two ionic models. The first one is a rigid ion model, while in the second the induced…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We re-analyze literature data on neutron scattering by liquid metals to show that non-magnetic liquid metals possess a magnetic moment that fluctuates on a picosecond time scale. This time scale follows the motion of the cage-diffusion…
Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…
Mott insulators based on $4d$ and $5d$ transition-metal ions, where spin-orbit interaction plays a key role, can exhibit various forms of unusual magnetism. A particular example is the antiferromagnet Ca$_2$RuO$_4$ containing $d^4$…
We study the Monte Carlo dynamics of strongly correlated classical particles coupled to lattice degrees of freedom that exhibit the neutral-ionic transitions in one dimension, relevant to the organic compounds TTF-CA and TTF-BA. The…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
We investigate the dynamics of spin-nonequilibrium electron systems for the case when normal electron collisions prevail over the other scattering processes and the "hydrodynamic flow" regime is realized. The hydrodynamic equations for the…
Event by event fluctuations of particle multiplicities and their ratios are considered to be sensitive probes to the exotic phenomena in high energy heavy ion collisions like phase transtion or the occurence of critical point. These…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
Observing finite regions of a bigger system is a common experience, from microscopy to molecular simulations. In the latter especially, there is ongoing interest in predicting thermodynamic properties from tracking fluctuations in finite…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…