Electrical conductivity of high-pressure liquid hydrogen by quantum Monte Carlo methods.

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at tempe...

Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen.

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in flu...

Metallization and Dissociation in High Pressure Liquid Hydrogen by an Efficient Molecular Dynamics with Quantum Monte Carlo

Liquid-liquid phase transition in hydrogen by coupled electron-ion Monte Carlo simulations.

The phase diagram of high-pressure hydrogen is of great interest for fundamental research, planetary physics, and energy applications. A first-order phase transition in the fluid phase between a molecular insulating fluid and a monoatomic metallic fluid has been predicted. The existence and precise location of the transition line is relevant for planetary models. Recent experiments reported con...

The properties of hydrogen and helium under extreme conditions

Hydrogen and helium are the most abundant elements in the Universe. They are also, in principle, the most simple. Nonetheless, they display remarkable properties under extreme conditions of pressure and temperature that have fascinated theoreticians and experimentalists for over a century. Advances in computational methods have made it possible to elucidate ever more of their properties. Some o...