Related papers: A Denser Hydrogen Inferred from First-Principles S…
We have performed time-dependent density functional theory simulations for the neutralization process of a hydrogen ion injected at 100eV onto the (110) surface of tungsten material. We have also proposed a method for evaluating the…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
Observations of Jupiter's gravity field by Juno have revealed surprisingly small values for the high order gravitational moments, considering the abundances of heavy elements measured by Galileo 20 years ago. The derivation of recent…
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
Many planets in the solar system and across the galaxy have hydrogen-rich atmospheres overlying more heavy element-rich interiors with which they interact for billions of years. Atmosphere-interior interactions are thus crucial to…
The ongoing characterization of hot Jupiters has motivated a variety of circulation models of their atmospheres. Such models must be integrated starting from an assumed initial state, which is typically taken to be a wind-free, rest state.…
The phase diagram of hydrogen is one of the most important challenges in high-pressure physics and astrophysics. Especially, the melting of dense hydrogen is complicated by dimer dissociation, metallization and nuclear quantum effect of…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of…
Constraining Jupiter's internal structure is crucial for understanding its formation and evolution history. Recent interior models of Jupiter that fit Juno's measured gravitational field suggest an inhomogeneous interior and potentially the…
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…
For a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the results of extensive calculations of the LLPT…
Metallic hydrogen, existing in remarkably extreme environments, was predicted to exhibit long-sought room-temperature superconductivity. Although the superconductivity of metallic hydrogen has not been confirmed experimentally,…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Interior models of Jupiter and Saturn are calculated and compared in the framework of the three-layer assumption, which rely on the perception that both planets consist of three globally homogeneous regions: a dense core, a metallic…
The characterisation of the atomic and molecular hydrogen content of high-redshift galaxies is a major observational challenge that will be addressed over the coming years with a new generation of radio telescopes. We investigate this…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…
The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluster expansion (CDLCE) technique, and kinetic Monte Carlo…