相关论文: Ethane-xenon mixtures under shock conditions

Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from…

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…

Using path integral Monte Carlo and density functional molecular dynamics (DFT-MD) simulations, we study the properties of MgSiO$_3$ enstatite in the regime of warm dense matter. We generate a consistent equation of state (EOS) that spans…

Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…

Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…

Improving the description of the equation of state (EoS) of deuterium-tritium (DT) has recently been shown to change significantly the gain of an Inertial Confinement Fusion (ICF) target (Hu et al., PRL 104, 235003 (2010)). We use here an…

The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…

We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…

The fraction of heavy vector mesons produced in a heavy ion collision, as compared to a proton proton collision, serves as an important indication of the formation of a thermal medium, the quark gluon plasma. This sort of analysis strongly…

In order to provide a comprehensive theoretical description of MgSiO$_3$ at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional molecular dynamics simulations (DFT-MD) and generate a…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

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…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…

We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…

We present a description of the electronic structure of xenon within the density-functional theory formalism with the goal of accurately modeling dark-matter-induced ionisation in liquid xenon detectors. We compare the calculated electronic…

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…