相关论文: How concerted are ionic hops in inorganic solid-st…
We investigate the centrality dependence of the pT-correlations in the event-by-event analysis of relativistic heavy-ion collisions at RHIC made recently by the PHENIX and STAR Collaborations. We notice that sigma^2 dynamical scales to a…
Assessing the synergistic high-order behaviors (HOBs) that emerge from underlying structural mechanisms is crucial to characterize complex systems. This work leverages the combined use of predictability and information measures to detect…
Investigation of elementary excitations has advanced our understanding of many-body physics governing most physical properties of matter. Recently spin-orbit excitons have drawn much attention, whose condensates near phase transitions…
Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage, metallurgy, and nuclear technology.…
Polymer electrolytes typically exhibit diminished ionic conductivity due to the presence of correlation effects between the cations and anions. Microscopically, transient ionic aggregates, e.g. {\it ion-pairs}, {\it ion-triplets} or higher…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Interatomic hopping mediated by spin-orbit coupling (SOC) entangles spin, orbital and sublattice degrees of freedom of electrons, leading to the emergence of intriguing phenomena such as novel topological insulators and exotic…
The correlations between event-by-event fluctuations of symmetry planes are measured in Pb--Pb collisions at a centre-of-mass energy per nucleon pair $\sqrt{s_{\mathrm{NN}}}$ = 5.02 TeV recorded by the ALICE detector at the Large Hadron…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion…
An important question in understanding the structure of ionic liquids is whether ions are truly "free" and mobile which would correspond to a concentrated ionic melt, or are rather "bound" in ion pairs, that is a liquid of ion pairs with a…
The onset and melting of locally staggered charge/orbital correlations is investigated within a two-orbital correlated electron model with inter-orbital and inter-site Coulomb interactions. Beyond the critical doping concentration x_c ~…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
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…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
In part I of this paper the electric behaviour of pure water is described by an interstitial-ice model, the so-called Protonic-Semiconductor Interstitial-Ice or PSII model. Liquid water consists of an intact ice-like lattice with a…
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…
Molecular dynamics simulations have been performed on TIP4P/2005 supercooled water to investigate the molecular diffusion and shear viscosity at various timescales and assess the Stokes-Einstein (SE) and Stokes-Einstein-Debye (SED)…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…