Related papers: A Denser Hydrogen Inferred from First-Principles S…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
(Abridged). We present numerical simulations of isothermal, MHD, supersonic turbulence, designed to test various hypotheses frequently assumed in star formation(SF) theories. We consider three simulations, each with a different combination…
Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…
In a recently published article [1], Ranga P. Dias & Isaac F. Silvera have reported the visual evidence of metallic hydrogen concomitantly with its characterization at a pressure of 495 GPa and low temperatures. We have expressed serious…
An accurate description of a columnar liquid crystal of hard disks at high packing fractions is presented using an improved free-volume theory. It is shown that the orientational entropy of the disks in the one-dimensional fluid direction…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
The physical state of the intergalactic medium can be probed in great detail with the intervening absorption systems seen in quasar spectra. The properties of the Hydrogen absorbers depend on many cosmological parameters, such as the…
We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use kernel regression in combination with SOAP (Smooth Overlap…
'Empirical' models (pressure vs. density) of Uranus and Neptune interiors constrained by the gravitational coefficients J_2, J_4, the planetary radii and masses, and Voyager solid-body rotation periods are presented. The empirical…
A giant impact has been proposed as a possible formation mechanism for Jupiter's dilute core -- the planet's inferred internal structure in which the transition between its core of heavy elements and its predominantly hydrogen-helium…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
Updated formation and structure models of Jupiter predict a metal-poor envelope. This is at odds with the two to three times solar metallicity measured by the Galileo probe. Additionally, Juno data imply that water and ammonia are enriched.…
A longstanding mystery about Jupiter has been the straightness and steadiness of its weather-layer jets, quite unlike terrestrial strong jets with their characteristic unsteadiness and long-wavelength meandering. The problem is addressed in…
Liquid metallic hydrogen (LMH) was recently produced under static compression and high temperatures in bench-top experiments. Here, we report a study of the optical reflectance of LMH in the pressure region of 1.4-1.7 Mbar and use the Drude…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
The primordial structure of Jupiter remains uncertain, yet it holds vital clues on the planet's formation and early evolution. Recent work used dynamical constraints from Jupiter's inner moons to determine its primordial state, thereby…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…