Related papers: Evidence for Stable Square Ice from Quantum Monte …
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…
Colloids have a striking relevance in a wide spectrum of industrial formulations, spanning from personal care products to protective paints. Their behaviour can be easily influenced by extremely weak forces, which disturb their…
We investigate dynamic scaling properties of the two-dimensional gauge glass model for the vortex glass phase in superconductors with quenched disorder. From extensive Monte Carlo simulations we obtain static and dynamic finite size scaling…
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 have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
Proceeding from the more general to the more concrete, we propose an equilibrium field theory describing spin ice systems in terms of topological charges and magnetic monopoles. We show that for a spin ice on a graph, the entropic…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
We study by quantum Monte Carlo simulations the low-temperature phase diagram of dipolar bosons confined to one dimension, with dipole moments aligned along the direction of particle motion. A hard core repulsive potential of varying range…
Two-dimensional melting transitions for model colloids in presence of a one-dimensional external periodic potential are investigated using Monte Carlo simulation and Finite Size Scaling techniques. Here we explore a hard disk system with…
There are strong evidences that the melting in two dimensions depends crucially on the form and range of the interaction potentials between particles. We study with Monte Carlo simulations the phase diagram and the melting of a monolayer of…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Water confined between two graphene layers with a small separation forms a two-dimensional ice structure,with an apparent square symmetry [Algara-Siller et al., Nature (London) 519, 443 (2015)], which is poorly understood. A density…
Melting in two spatial dimensions, as realized in thin films or at interfaces, represents one of the most fascinating phase transitions in nature, but it remains poorly understood. Even for the fundamental hard-disk model, the melting…
We study structural and thermophysical properties of a one-dimensional classical fluid made of penetrable spheres interacting via an attractive square-well potential. Penetrability of the spheres is enforced by reducing from infinite to…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
Water-ice systems undergoing melting develop complex spatio-temporal interface dynamics and a non-trivial temperature field. In this contribution, we present computational aspects of a recently conducted validation study that aims at…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…