Related papers: A Denser Hydrogen Inferred from First-Principles S…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macroscopic properties. We…
The interior flux of a giant planet impacts atmospheric motion, and the atmosphere dictates the interior's cooling. Here we use a non-hydrostatic general circulation model (Simulating Nonhydrostatic Atmospheres on Planets, SNAP) coupled…
Remote sensing observations meet some limitations when used to study the bulk atmospheric composition of the giant planets of our solar system. A remarkable example of the superiority of in situ probe measurements is illustrated by the…
Density discontinuities cannot be precisely modelled in standard formulations of smoothed particles hydrodynamics (SPH) because the density field is defined smoothly as a kernel-weighted sum of neighbouring particle masses. This is a…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
Gas giant planets are differentially rotating magnetic objects that have strong and complex interactions with their environment. In our Solar system, they interact with their numerous moons while exoplanets with very short orbital periods…
We use a suite of hydrodynamics simulations of the interstellar medium (ISM) within a galactic disk, which include radiative transfer, a non-equilibrium model of molecular hydrogen, and a realistic model for star formation and feedback, to…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…
We show that contrary to what is expected from 1D stationary model atmospheres, 3D hydrodynamical modeling predicts a considerable influence of convection on the spectral properties of late-type giants. This is due to the fact that…
Understanding the deep atmospheric composition of Jupiter provides critical constraints on its formation and the chemical evolution of the solar nebula. In this study, we combine one-dimensional thermochemical kinetic-transport modeling…
Monte Carlo simulations have been performed to determine the excess energy and the equation of state of fcc solids with Sutherland potentials for wide ranges of temperatures, densities and effective potential ranges. The same quantities…
We perform radiation hydrodynamical simulations of protostellar collapse in spherical symmetry, with a special focus on very low-mass objects, i.e. brown dwarfs and sub-brown dwarfs. The inclusion of a realistic equation of state that…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…