Related papers: A computational study of 13-atom Ne-Ar cluster hea…
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…
Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1/8 doped two-dimensional Hubbard model with imposed uni-directional stripe-like charge density wave modulation. We find a significant…
We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million…
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…
The simulation of the development of cascade processes in calorimeters of different types for the implementation of energy measurement by correlation curves method, is carried out. Heterogeneous calorimeter has a significant transient…
Whether caused by AGN jets, shocks, or mergers, the most definitive evidence for heating in cluster cores comes from X-ray spectroscopy. Unfortunately such spectra are essentially limited to studying the emission spectrum from the cluster…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
A structural study of the smaller Li$^+$He$_n$ clusters with $n\le30$ has been carried out using different theoretical methods. The structures and the energetics of the clusters have been obtained using both classical energy minimization…
We present a model of cosmic ray heating of clusters' cores that reproduces the observed temperature distribution in clusters by using an energy balance condition in which the emitted X-ray energy is supplied by the hadronic cosmic rays,…
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…
Structural optimization for heteronuclear clusters consisting of one alkali-metal ion and of up to 79 neutral rare gas atoms has been carried out. The basin-hopping Monte Carlo minimization method of Wales and Doye is used. Rare gas atoms…
The comparison between observations of galaxy clusters thermo-dynamical properties and theoretical predictions suggests that non-gravitational heating needs to be added into the models. We implement an internally self-consistent heating…
We have used deprojected radial density and temperature profiles of a sample of 16 nearby CF clusters observed with XMM-Newton to test whether the effervescent heating model can satisfactorily explain the dynamics of CF clusters. For each…
Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nose-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
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…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
The two-component cold atom systems with anisotropic hopping amplitudes can be phenomenologically described by a two-dimensional Ising-XY coupled model with spatial anisotropy. At low temperatures, theoretical predictions [Phys. Rev. A 72,…
The heat capacity of the mass selected Na41+ cluster has been measured using a differential nanocalorimetry method. A two-peak structure appears in the heat capacity curve of Na41+, whereas Schmidt and co-workers [ M. Schmidt, J. Donges,…
A two-leg quenched random bond disordered antiferromagnetic spin$-1/2$ Heisenberg ladder system is investigated by means of stochastic series expansion (SSE) quantum Monte Carlo (QMC) method. Thermal properties of the uniform and staggered…