Related papers: Solid helium at high pressure: A path-integral Mon…
We report studies of the growth of solid hcp \4he at pressures higher than the bulk freezing pressure using a cell design that allows us to inject atoms into the solid. Near the melting curve during injection we observe random events during…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
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…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
Several experimental studies have reported thermally activated behavior of the mechanical response of solid Helium-4 which does not fit into the model of thermally activated Frenkel pairs in an ideal crystal. The purpose of the present work…
Motivated by recent experimental results in ultra-thin helimagnetic Holmium films, we have performed an extensive classical Monte Carlo simulation of films of different thickness, assuming a Hamiltonian with six inter-layer exchange…
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…
We develop a surface for the electric dipole moment of three interacting helium atoms and use it, together with state-of-the-art potential and polarizability surfaces, to compute the third dielectric virial coefficient, $C_\varepsilon$, for…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related…
We present results of the one-body density matrix (OBDM) and the condensate fraction n_0 of liquid 4He calculated at zero temperature by means of the Path Integral Ground State Monte Carlo method. This technique allows to generate a highly…
We have carried out torsional oscillator (TO) and heat capacity (HC) measurements on solid 4He samples grown within a geometry which restricts the helium to thin (150 um) cylindrical discs. In contrast to previously reported values from…
We report the formations of fcc and distorted hcp iron-helium compounds with x in FeHex up to 0.13 and 0.48, respectively, based on experiments at 5-54 GPa and ~1000-2820 K. Upon releasing pressure under room temperature, these fcc and…
The osmotic pressure $P$ in equilibrium polymers (EP) in good solvent is investigated by means of a three dimensional off-lattice Monte Carlo simulation. Our results compare well with real space renormalisation group theory and the osmotic…
We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4\pi n)^{1/3} a_{B}^{-1} < 40 and \Theta =…
The effect of rough walls on the phase behaviour of a confined liquid crystal (LC) fluid is studied using constant pressure Monte Carlo simulations. The LC is modelled as a fluid of soft ellipsoidal molecules and the rough walls are…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…