Related papers: Molecular Dissociation in Hot, Dense Hydrogen

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 present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…

Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…

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…

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…

A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…

Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…

The transition of a warm dense fluid hydrogen from insulator to a conducting state at pressures of the order of 20-300 GPa and temperatures of 1000-5000 K has been the subject of active scientific research over the past few decades. The use…

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 perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are used to model the free energy through the proton Boltzmann…

A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…

Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge technological applications, with inertial…

We investigate mixed (50/50) clusters of parahydrogen and orthodeuterium at low temperature, by means of Quantum Monte Carlo simulations. Our results provide evidence of liquid-like behavior and partial isotopic separation in a cluster of…

The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…

We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…

Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…

Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…

Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…

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,…

Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…