Related papers: Reduced Ionic Diffusion by the Dynamic Electron-Io…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
Direct photon emission in heavy-ion collisions is calculated within the relativistic microscopic transport model UrQMD. We compare the results from the pure transport calculation to a hybrid-model calculation, where the high-density part of…
The bending of flow of identified particles from the relativistic heavy-ion collision is investigated using the iEBE-VISHNU framework. The Maxwell's equations are applied to compute the incremental drift velocity and the change in the…
A hybrid kinetic-fluid model is used to study ionization waves (striations) in a low-current plasma column of DC discharges in noble gases. Coupled solutions of a kinetic equation for electrons, a drift-diffusion equation of ions, and a…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
Helicon plasma sources play a central role in applications ranging from material treatment to space propulsion and fusion, yet the physical processes governing their ignition, transient ionization, and mode evolution remain incompletely…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
We study the effect of the electron-electron interaction on the transport of spin polarized currents in metals and doped semiconductors in the diffusive regime. In addition to well-known screening effects, we identify two additional…
We present a realistic molecular-dynamics treatment of laser-cooled ions in radiofrequency ion traps which avoids previously made simplifications such as modeling laser cooling as a friction force and combining individual heating mechanisms…
Partially ionized plasma physics has attracted a lot of attention recently due to numerous technological applications made possible by the increased sophistication of computer modelling, the depth of the theoretical analysis, and the…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
I develop an Effective Field Theory (EFT) framework to compute jet substructure observables for heavy ion collision experiments. As an illustration, I consider dijet events that accompany the formation of a weakly coupled Quark Gluon…
Ion orbit loss is considered important for generating the radially inward electric field $E_r$ in a tokamak edge plasma. In particular, this effect is emphasized in diverted tokamaks with a magnetic X point. In neoclassical equilibria,…
The immersion of a single ion confined by a radiofrequency trap in an ultracold atomic gas extends the concept of buffer gas cooling to a new temperature regime. The steady state energy distribution of the ion is determined by its kinetics…
We present a general theory of atomic self-diffusion in the vicinity of a Mott metal-insulator transition in fluid metals. Upon decreasing the electron correlation from the Mott insulating phase, the delocalization of electrons gives rise…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Ion-pair dissociation (IPD) to gas phase carbon dioxide molecule has been studied using time of flight (TOF) based mass spectroscopy in combination with the highly differential velocity slice imaging (VSI) technique. The appearance energy…
The differential isospin-fractionation (IsoF) during the liquid-gas phase transition in dilute asymmetric nuclear matter is studied as a function of nucleon momentum. Within a self-consistent thermal model it is shown that the…
The dynamical structure factor (DSF) of strongly coupled ions in dense plasmas with partially and strongly degenerate electrons is investigated. The main focus is on the impact of electronic correlations (non-ideality) on the ionic DSF. The…