Related papers: Molecular Dynamics Simulations of Temperature Equi…
A major advance in density-matrix renormalization group (DMRG) calculations has been achieved by the invention of highly efficient DMRG techniques for the simulation of real-time dynamics of strongly correlated quantum systems in one…
Extensive Monte Carlo simulations of bulk liquid para-hydrogen at a temperature T=16.5 K have been carried out using the continuous-space Worm Algorithm. Results for the momentum distribution, as well as for the kinetic energy per particle…
We have established a comprehensive study of the molecular dynamics of the menthol-thymol mixture, the prototype of the new class of type V deep eutectic solvents. Dielectric spectroscopy and differential scanning calorimetry were combined…
We consider generalized quantum Ising models, including those which could describe disordered materials or quantum annealers, and we prove that for all temperatures above a system-size independent threshold the path integral Monte Carlo…
The specific heat of the Coulomb glass is studied by numerical simulations. Both the lattice model with various strengths of disorder, and the random-position model are considered for the one- to three-dimensional cases. In order to extend…
The focus of this work is to create benchmark simulations of decay rates to statistical equilibrium in transport plasma models for Coulomb particle interactions given by a coupled Vlasov-Poisson Fokker-Planck-Landau equation, as well as…
A method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Bosons in the limit where the reached temperature T is close to the critical temperature $T_c$ for a Bose condensate at a…
We investigate the properties of the intracluster medium (ICM) that forms within N-body/hydrodynamical simulations of galaxy clusters in a \LambdaCDM cosmology. When radiative cooling and a simple model for galactic feedback are included,…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
Background: Exotic non-spherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short range nuclear attraction and long range Coulomb repulsion. Purpose: We explore the…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
We present a massive equilibrium simulation of the three-dimensional Ising spin glass at low temperatures. The Janus special-purpose computer has allowed us to equilibrate, using parallel tempering, L=32 lattices down to T=0.64 Tc. We…
Long-range quantum systems, in which the interactions decay as $1/r^{\alpha}$, are of increasing interest due to the variety of experimental set-ups in which they naturally appear. Motivated by this, we study fundamental properties of…
We report neutron-scattering measurements of the density of states (DOS) of water and liquid Fomblin in a wide range of temperatures. In the liquid phase, we confirm the presence of a universal low-energy linear scaling of the experimental…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The…
We investigate the influence of numerical discretization errors on computed averages in a molecular dynamics simulation of TIP4P liquid water at 300 K coupled to different deterministic (Nos\'e-Hoover and Nos\'e-Poincar\'e) and stochastic…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…