相关论文: Benchmarking vdW-DF first principle predictions ag…

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…

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…

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…

Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…

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…

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 first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…

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…

First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…

The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…

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…

We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…

For a long time, there have been huge discrepancies between different models and experiments concerning the liquid-liquid phase transition (LLPT) in dense hydrogen. In this work, we present the results of extensive calculations of the LLPT…

Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…

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…