Related papers: Understanding high pressure hydrogen with a hierar…
The position and momentum probability densities of a multidimensional quantum system are fully characterized by means of the radial expectation values $\langle r^\alpha \rangle$ and $\left\langle p^\alpha \right\rangle$, respectively. These…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
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…
Motivated by recent experiments we analyse the classical dynamics of a hydrogen atom in parallel static and microwave electric fields. Using an appropriate representation and averaging approximations we show that resonant ionisation is…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
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…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…
Highly accurate variational calculations, based on a few-parameter, physically adequate trial function, are carried out for the hydrogen molecule \hh in inclined configuration, where the molecular axis forms an angle $\theta$ with respect…
Recent experimental developments in hydrogen-rich materials in high pressures have put this class of materials above others in the race toward room temperature superconductivity. As it is the basis of all the materials in this class, the…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…