相关论文: Molecular-Atomic Transition in the Deuterium Hugon…

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…

Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from…

We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects,…

In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…

We present a study of the principal deuterium Hugoniot for pressures up to $150$ GPa, using Machine Learning potentials (MLPs) trained with Quantum Monte Carlo (QMC) energies, forces and pressures. In particular, we adopted a recently…

We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…

We propose a theoretical Hugoniot obtained by combining results for the equation of state (EOS) from the Direct Path Integral Monte Carlo technique (DPIMC) and those from Reaction Ensemble Monte Carlo (REMC) simulations. The main idea of…

The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…

We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…

Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto…

We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region.…

Restricted path integral Monte Carlo simulations have been used to calculate the equilibrium properties of deuterium for two densities: 0.674 and 0.838 gcm^-3 (rs = 2.00 and 1.86) in the temperature range of 10000 < T < 1000000 K. Using the…

We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…

Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…

The equation of state and the shock Hugoniot of deuterium are calculated using a first-principles approach, for the conditions of the recent shock experiments. We use density functional theory within a classical mapping of the quantum…

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…

In order to provide a comprehensive theoretical description of MgSiO$_3$ at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional molecular dynamics simulations (DFT-MD) and generate a…

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…

Path integral Monte Carlo simulations have been used to study deuterium at high pressure and temperature. The equation of state has been derived in the temperature and density region of 10000 < T < 1000000 K and 0.6 < rho < 2.5 gcm-3. A…

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…