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

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…

Consistent descriptions of the equation of states, and information about transport coefficients of deuterium-tritium mixture are demonstrated through quantum molecular dynamic (QMD) simulations (up to a density of 600 g/cm$^{3}$ and a…

The detailed study of the selected thermodynamic properties of the superconducting phase in the molecular hydrogen under the pressure at 428 GPa has been presented. For the increasing value of the Coulomb pseudopotential,…

The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…

A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.

The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…

We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…

We present the microscopic kinetic theory of a homogeneous dilute Bose condensed gas in the generalized random phase approximation (GRPA), which satisfies the following requirements: 1) the mass, momentum and energy conservation laws; 2)…

We numerically study crystal nucleation and glassy slow dynamics of the one-component Gaussian core model (GCM) at high densities. The nucleation rate at a fixed supersaturation is found to decrease as the density increases. At very high…

The state of art in studying thermodynamic properties of hot and dense nuclear matter is reviewed with the special emphasis on the confinement-deconfinement transition between hadron matter and quark-gluon plasma. The most popular models…

We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently…

Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…

We use state- and time-resolved coherent Raman spectroscopy to study the rotational dynamics of oxygen molecules in ultra-high rotational states. While it is possible to reach rotational quantum numbers up to $N \approx 50$ by increasing…

Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…

The influence of carbon concentration on the superconductivity (SC) in MgC$_{x}$Ni$_3$ has been investigated by measuring the low temperature specific heat combined with first principles electronic structure calculation. It is found that…

We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects,…

Characterising materials at pressures of several megabar and temperatures of a few thousand Kelvin is critical for the understanding of the Warm Dense Matter regime and to improve planetary models as these conditions are typical of planets'…

Using holographic subregion complexity, we study the confinement-deconfinement phase transition of quantum chromodynamics. In the model we consider here, we observe a connection between the potential energy of probe meson and the behavior…

Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…

We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We…