Related papers: Temperature effects in first-principles solid stat…
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…
We discuss finite temperature quantum Monte Carlo methods in the framework of the interacting nuclear shell model. The methods are based on a representation of the imaginary-time many-body propagator as a superposition of one-body…
Monte Carlo simulations have been performed to determine the excess energy and the equation of state of fcc solids with Sutherland potentials for wide ranges of temperatures, densities and effective potential ranges. The same quantities…
Parallel tempering Monte Carlo has proven to be an efficient method in optimization and sampling applications. Having an optimized temperature set enhances the efficiency of the algorithm through more-frequent replica visits to the…
Monte-Carlo simulation technique has been used to investigate the effect of temperature and adsorbed gases on the composition profile of unsupported Pt-Rh nanocatalysts. For a 2406 atom fcc cubo-octahedral Pt$_{\rm{}50}$Rh$_{\rm{}50}$…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
Scatterings whose cross sections increase as the cosmic temperature decreases, known as temperature - enhanced scatterings, can have a significant impact on the thermal effective potential of scalar fields responsible for driving…
We introduce a variational Monte Carlo algorithm for approximating finite-temperature quantum many-body systems, based on the minimization of a modified free energy. This approach directly approximates the state at a fixed temperature,…
Monte Carlo switching moves ("perturbations") are defined between two or more classical Hamiltonians sharing a common ground-state energy. The ratio of the density of states (DOS) of one system to that of another is related to the ensemble…
Monte Carlo simulation has been employed to investigate the magnetic properties and phase diagrams of ferrimagnetic mixed-spin (1/2, 1) triangular Ising nanotube with core-shell structure. In particular, the effect of the exchange couplings…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
We have developed Monte Carlo wave function simulation schemes to study cold collisions between magnesium atoms in a strong red-detuned laser field. In order to address the strong-field problem, we extend the Monte Carlo wave function…
We describe the results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics [1] as a function of primary…
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our implementation to solids. We use a singular value…
We use the quantum Monte Carlo (QMC) techniques to calculate the static structure function $S(q)$ of a one-component ion lattice and use it to calculate the thermal conductivity $\kappa$ of high-density solid matter expected in the neutron…
A systematically improvable wave function is proposed for the numerical solution of strongly correlated systems. With a stochastic optimization method, based on the auxiliary field quantum Monte Carlo technique, an effective temperature…
We introduce a constrained Monte Carlo method which allows us to traverse the phase space of a classical spin system while fixing the magnetization direction. Subsequently we show the method's capability to model the temperature dependence…
We present the derivation of kinetic formulas modeling the microscopic interaction of a charged particle withing a molecular gas under effect of thermal motion. Both elastic and inelastic processes are taken in account. The results were…
We employ Monte Carlo techniques, utilizing the Metropolis and Wolff algorithms, to investigate phase behavior and phase transitions in anisotropic Ising models. Our study encompasses the thermodynamic properties, evaluating energy,…
Monte Carlo simulations have been used to study phase transitions on coupled anisotropic ferro/antiferromagnetic (FM/AFM) films of classical Heisenberg spins. We consider films of different thicknesses, with fully compensated exchange…