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We present equation of state data of shock compressed hydrogen and deuterium. These have been calculated in the physical picture by using {\it ab initio} molecular dynamics simulations based on finite temperature density functional theory…
Over the last decade {\it ab initio} modeling of material properties has become widespread in diverse fields of research. It has proved to be a powerful tool for predicting various properties of matter under extreme conditions. We apply…
The investigation of finite temperature properties using Monte-Carlo (MC) methods requires a large number of evaluations of the system's Hamiltonian to sample the phase space needed to obtain physical observables as function of temperature.…
Hydrous and nominally anhydrous minerals (NAMs) are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact structural, elastic, plastic, and…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic…
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics computer simulations for a hard sphere fluid at a planar…
Jupiter's deep abundances help to constrain the formation history of the planet and the environment of the protoplanetary nebula. Juno recently measured Jupiter's deep oxygen abundance near the equator to be 2.2$_{-2.1}^{+3.9}$ times the…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
Two-dimensional simulations of hot Jupiter upper atmospheres including the planet's magnetic field are presented. The goal is to explore magnetic effects on the layer of the atmosphere that is ionized and heated by stellar EUV radiation,…
A multi-fluid model for an atomic hydrogen-proton mixture in the upper atmosphere of extrosolar planet is presented when the continuity and momentum equations of each component have been already solved with an energy equation. The particle…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
Probing the interiors of the gas giant planets in our Solar System is not an easy task. It requires a set of accurate measurements combined with theoretical models that are used to infer the planetary composition and its depth dependence.…
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…
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 report on the critical influence of small-scale flow structures (e.g., fronts, vortices, and waves) that immediately arise in hot-exoplanet atmosphere simulations initialized with a resting state. A hot, 1:1 spin-orbit synchronized…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
Under inhomogeneous flow, dense suspensions exhibit complex behaviour that violates the conventional homogenous rheology. Specifically, one finds flowing regions with a macroscopic friction coefficient below the yielding criterion, and…
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…