Related papers: An integral equation model for warm and hot dense …
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
We describe here a model for inelastic collisions for electronic excitation and deexcitation processes in a general, multifluid plasma. The model is derived from kinetic theory, and applicable to any mixture and mass ratio. The principle of…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
The concept of basic chemical models is introduced, which is new from the standpoint of the physics of nonideal atomic plasma. This concept is based on the requirement of full conformity of the expression for free energy in the chemical…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Using a perturbative approach, an evolution equation for the space charge density, correct up to the third order, is deduced for arbitrary initial density profiles of the electron and ion fluids in a cold nonrelativistic plasma. The…
The study of matter under extreme densities and temperatures as they occur e.g. in astrophysical objects and nuclear fusion applications has emerged as one of the most active frontiers in physics, material science, and related disciplines.…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
An equation of state for the domain extending from hot gases to cool-dense fluids is formulated for a hydrogen-helium mixture. The physical processes take account of temperature ionization and dissociation, electron degeneracy, Coulomb…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Theoretical modelling of ionization potential depression and the related ionization equilibrium in dense plasmas, in particular in warm/hot dense matter, represents a significant challenge due to ionic coupling and electronic degeneracy…