Related papers: Two-Dimensional Hydrogen Structure at Ultra-High P…
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…
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…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
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 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…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…
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…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…
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…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
Direct fermionic path-integral Monte-Carlo simulations of strongly coupled hydrogen are presented. Our results show evidence for the hypothetical plasma phase transition. Its most remarkable manifestation is the appearance of metallic…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…