Related papers: Quantum Monte Carlo simulation of spin-polarized H
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
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…
A Quadratic Diffusion Monte Carlo method has been used to obtain the equation of state of liquid $^4$He including the negative pressure region down to the spinodal point. The atomic interaction used is a renewed version (HFD-B(HE)) of the…
The diffusion radius of the 1S muonic hydrogen atoms in gaseous H_2 targets with various deuterium admixtures has been determined for temperatures T=30 and 300 K. The Monte Carlo calculations have been performed using the partial…
In a recent study we have reported a new type of trial wave function symmetric under the exchange of particles and which is able to describe a supersolid phase. In this work, we use the diffusion Monte Carlo method and this model wave…
The equation of state of a homogeneous two-dimensional Bose gas is calculated using quantum Monte Carlo methods. The low-density universal behavior is investigated using different interatomic model potentials, both finite-ranged and…
A quantum Monte Carlo simulation of a system of hard rods in one dimension is presented and discussed. The calculation is exact since the analytical form of the wavefunction is known, and is in excellent agreement with predictions obtained…
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly…
We investigate the zero-temperature properties of a diluted homogeneous Bose gas made of $N$ particles interacting via a two-body square-well potential by perfor ming Monte Carlo simulations. We tune the interaction strength to achieve…
Hydrogen single-particle dynamics in solid LiH at T=20 K has been studied through the incoherent inelastic neutron scattering technique. A careful analysis of the scattering data has allowed for the determination of a reliable…
We use a quantum Monte Carlo method to study the ground state and thermodynamic phase transitions of the spin supersolid phase in the S=1 Heisenberg model with uniaxial anisotropy. The thermal melting of the supersolid phase shows unqiue…
We present a numerical study of magnetic phases of the 2D electron gas near freezing. The calculations are performed by diffusion Monte Carlo in the fixed node approximation. At variance with the 3D case we find no evidence for the…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
The hardcore-Bose-Hubbard model with random chemical potential is investigated using quantum Monte Carlo simulation. We consider two cases of random distribution of the chemical potential: a uniformly random distribution and a correlated…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
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 perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlo simulation and the Kihara core potential in the temperature range below 194 K and the pressure range below 10 GPa. At a pressure of 1 bar, the temperature dependence…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
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…