Related papers: Quantum simulation of low-temperature metallic liq…
Based on ab initio molecular dynamics simulations, we determined the melting curve of magnesium (Mg) up to ~460 GPa using the solid-liquid coexistence method. Between ~30 and 100 GPa, our melting curve is noticeably lower than those from…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
In the quest to make metallic hydrogen at low temperatures a rich number of new phases have been found and the highest pressure ones have somewhat flat phase lines, around room temperature. We have studied hydrogen to static pressures of…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
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,…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T=0 K to very high temperatures. We have conducted…
The thermodynamic properties of the superconducting state induced in metallic molecular hydrogen under the influence of pressure 347 GPa were determined. In particular, it has been shown that the critical temperature ($T_{C}$) changes in…
The properties of liquid helium have always been a fascinating subject to scientists. The phonon theory of liquids taking into account liquid non-static shear rigidity is employed here for studying internal energy and heat capacity of…
First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and…
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…
Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Molecular hydrogen was pressurized in a diamond anvil cell at temperatures between 5 and 83 K. At a sufficiently high pressure, estimated to be between 477 to 491 GPa, hydrogen became metallic, determined by its reflectance in the near…
Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic…
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…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
The insulator to metal transition in solid hydrogen was predicted over 70 years ago but the demonstration of this transition remains a scientific challenge. In this regard, a peak in the temperature vs. pressure melting line of hydrogen may…