相关论文: Static and Dynamic Monte Carlo Simulations of Br E…

The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here, we employ the recently developed \textit{ab initio} permutation blocking path integral Monte Carlo (PB-PIMC) technique…

The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…

Optical trapping techniques are an efficient way to probe limited quantities of rare isotopes. In order to achieve the highest possible measurement precision, it is critical to optimize the optical trapping efficiency. This work presents…

The Monte Carlo carbyne model is modified to investigate the glass transition of the semi-flexible entangled polymer chains. The stochastic bombardment between monomers are monitored by Metropolis algorithm with help of the consideration of…

Thermodynamics of dissipative quantum systems with double-well potentials is studied by the path-integral Monte Carlo (PIMC) method without truncation to the two-state model. For efficient simulation at low temperatures, we develop a new…

Magnetic response of the spin-$1/2$ cylindrical nanowire to the propagating magnetic field wave has been investigated by means of Monte Carlo simulation method based on Metropolis algorithm. The obtained microscopic spin configurations…

A Monte-Carlo approach to proton stopping in warm dense matter is implemented into an existing particle-in-cell code. The model is based on multiple binary-collisions among electron-electron, electron-ion and ion-ion, taking into account…

The critical behavior of the disordered ferromagnetic Ising model is studied numerically by the Monte Carlo method in a wide range of variation of concentration of nonmagnetic impurity atoms. The temperature dependences of correlation…

Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas of interacting monomers adsorbed on one-dimensional channels arranged in a triangular…

Based on BFS model and using Monte Carlo simulation we confirms the de-alloying in immiscible Au/Ni(110) system, and the critical Au coverage when de-alloying happens is also consistent with experiments. At the same time our simulation show…

In this manuscript, we describe a new configurational bias Monte Carlo technique for the simulation of peptides. We focus on the biologically relevant cases of linear and cyclic peptides. Our approach leads to an efficient,…

Monte Carlo simulation based on Metropolis algorithm has been used with a great success to analyze the dynamic phase transition properties of a single spherical core-shell nanoparticle system with a spin-3/2 core surrounded by a spin-1…

The dynamics of spin-boson systems at very low temperatures has been studied using a real-time path-integral simulation technique which combines a stochastic Monte Carlo sampling over the quantum fluctuations with an exact treatment of the…

Models for RNA secondary structures (the topology of folded RNA) without pseudo knots are disordered systems with a complex state-space below a critical temperature. Hence, a complex dynamical (glassy) behavior can be expected, when…

The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is…

The three-dimensional XY model with bilinear-biquadratic exchange interactions $J$ and $J'$, respectively, has been studied by Monte Carlo simulations. From the detailed analysis of the thermal variation of various physical quantities, as…

The nature of freezing and melting transitions for a system of model colloids interacting by a DLVO potential in a spatially periodic external potential is studied using extensive Monte Carlo simulations. Detailed finite size scaling…

To better understand the capture process by a nanopore, we introduce an efficient Kinetic Monte Carlo (KMC) algorithm that can simulate long times and large system sizes by mapping the dynamic of a point-like particle in a 3D spherically…

The kinetics of a 2A + B2 = 2AB reaction on supported metal catalyst with spillover effects is investigated using Dynamic Monte Carlo simulations. In the presented model A particles can adsorb reversibly on both metal clusters and the…

We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…