相关论文: Quantum molecular dynamic simulations of warm dens…

We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…

Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…

This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…

The equation of state and the shock Hugoniot of deuterium are calculated using a first-principles approach, for the conditions of the recent shock experiments. We use density functional theory within a classical mapping of the quantum…

In this study, the transport properties, such as diffusivity, viscosity, and thermal conductivity, of 4He at the gaseous phase are computed for state points in the temperature range of 10 K to 150 K and pressure range of 0.10 MPa (1 atm) to…

Recent laser-shock experiments on an H--He mixture containing 11~$\%$ helium (atomic fraction) have suggested the presence of an immiscibility region inside Jupiter. Reflectivity measurements were used as the primary diagnostic of H--He…

Boron carbide (B$_4$C) is of both fundamental scientific and practical interest in inertial confinement fusion (ICF) and high energy density physics experiments. We report the results of a comprehensive computational study of the equation…

Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In this article we assess the 10 most…

This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…

A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much…

Although carbon monoxide (CO) is an abundant molecule and may have great importance for planetary interiors, measurements of its properties are difficult due to its extreme volatility. We calculate the equation of state for CO over a range…

We present estimates of the critical properties, thermodynamic functions, and principal shock Hugoniot of hot dense aluminum fluid as predicted from a chemical model for the equation-of-state of hot dense, partially ionized and partially…

Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…

Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract…

Ammonia is predicted to be one of the major components in the depths of the ice giant planets Uranus and Neptune. Their dynamics, evolution, and interior structure are insufficiently understood and models rely imperatively on data for…

The dynamics of Bose-Einstein condensation in a three-dimensional harmonic trap is studied explicitly including the Bogoliubov approximation for temperatures below the critical one. To model the evolution towards equilibrium at each cooling…

The radiation hydrodynamic code CO5BOLD has been supplemented with the time-dependent treatment of chemical reaction networks. Advection of particle densities due to the hydrodynamic flow field is also included. The radiative transfer is…

With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…

We report the discovery of a new molecular phase of carbon dioxide at high-pressure and high-temperature. Using x-ray diffraction, we identify this phase as the theoretically predicted high-temperature Cmca phase [Bonev et al., Phys. Rev.…

The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…