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First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…
Accurate knowledge of the electrical and thermal conductivities and structural properties of hydrogen-helium mixtures under thermodynamic conditions within and beyond the immiscibility range is very important to predict the thermal…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
The core accretion model of giant planet formation has been challenged by the discovery of recycling flows between the planetary envelope and the disc that can slow or stall envelope accretion. We carry out 3D radiation hydrodynamic…
Large-scale cosmological simulations of galaxy formation currently do not resolve the densities at which molecular hydrogen forms, implying that the atomic-to-molecular transition must be modeled either on the fly or in postprocessing. We…
Liquid atomic metallic hydrogen is the simplest, lightest, and most abundant of all liquid metals. The role of nucleon motions or ion dynamics has been somewhat ignored in relation to the dissociative insulator-metal transition. Almost all…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
We describe a phenomenological model for molecular hydrogen formation suited for applications in galaxy formation simulations, which includes on-equilibrium formation of molecular hydrogen on dust and approximate treatment of both its…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
Hydrogen plays an important role in driving decarbonization within the current global energy landscape. As hydrogen infrastructures rapidly expand beyond their traditional applications, there is a need for comprehensive safety practices,…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…
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 (H2) is the primary component of the reservoirs of cold, dense gas that fuel star formation in our galaxy. While the H2 abundance is ultimately regulated by physical processes operating on small scales in the interstellar…