Related papers: Average Atom Model based on Quantum Hyper-Netted C…
We derive an upper estimate for electronic density $\rho_\Psi (x)$ in heavy atoms and molecules. While not sharp, on the distances $\gtrsim Z^{-1}$ from the nuclei it is still better than the known estimate $CZ^3$ ($Z$ is the total charge…
Charge state distributions in hot, dense plasmas are a key ingredient in the calculation of spectral quantities like the opacity. However, they are challenging to calculate, as models like Saha-Boltzmann become unreliable for dense, quantum…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
A new model of quantum mechanics, Classical Quantum Mechanics, is based on the (nearly heretical) postulate that electrons are physical objects that obey classical physical laws. Indeed, ionization energies, excitation energies etc. are…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…
Within quantum chemistry, the electron clouds that surround nuclei in atoms and molecules are sometimes treated as clouds of probability and sometimes as clouds of charge. These two roles, tracing back to Schr\"odinger and Born, are in…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
We propose a method to extract nuclear charge distributions from elastic electron scattering data based upon a mean field approach. The nuclear charge distributions are generated by solving the Schroedinger equation with a mean-field…
Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…
The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
A physical model based on a Monte-Carlo approach is proposed to calculate the ionization dynam- ics of warm dense matters (WDM) within particle-in-cell simulations, and where the impact (col- lision) ionization (CI), electron-ion…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
A new modeling way of describing the continuous absorption of electromagnetic (EM) radiation in dense partially ionized hydrogen plasma is tested in this work. It is shown that the obtained results give a possibility of calculating spectral…
Relevant uncertainties on theoretical atomic data are vital to determine the accuracy of plasma diagnostics in a number of areas including in particular the astrophysical study. We present a new calculation of the uncertainties on the…
Jet charge characterizes the electric charge distribution inside a jet. In this talk we make the first theoretical study of jet charge in high-energy nuclear collisions and calculate numerically the medium alternations of jet charge due to…