相关论文: A computational study of 13-atom Ne-Ar cluster hea…

We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either…

The results of numerical simulation using a modified Monte Carlo method with a heat bath algorithm for the pseudospin model of cuprates are presented. The temperature phase diagrams are constructed for various degrees of doping and for…

The excess free energy of a molecular cluster is a key quantity in models of the nucleation of droplets from a metastable vapour phase; it is often viewed as the free energy arising from the presence of an interface between the two phases.…

We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…

A two-state-model consisting of hexagonally connected lipids being either in the ordered or disordered state is used to set up a Monte Carlo Simulation for lipid monolayers. The connection of the lipids is realized by Newtonian springs…

Atomic and single-molecule junctions represent the ultimate limit to the miniaturization of electrical circuits. They are also ideal platforms to test quantum transport theories that are required to describe charge and energy transfer in…

The emission of nuclear clusters is investigated within the framework of isospin dependent lattice gas model and classical molecular dynamics model. It is found that the emission of individual cluster which is heavier than proton is almost…

We present an approach to calculation of point defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation…

Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…

Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…

Using Metropolis method to compute path integrals, the energy of quantum strongly-coupled Coulomb liquid ($1 \leq \Gamma \leq 175$) composed of distinguishable atomic nuclei and uniform incompressible electron background is calculated from…

The dynamical properties of a tracer or impurity particle immersed in a host gas of inelastic and rough hard spheres in the homogeneous cooling state is studied. Specifically, the breakdown of energy equipartition as characterized by the…

We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…

Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the…

We present results for a variety of Monte Carlo annealing approaches, both classical and quantum, benchmarked against one another for the textbook optimization exercise of a simple one-dimensional double-well. In classical (thermal)…

Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…

A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…

The pairing gaps, heat capacities and level densities are calculated within the BCS-based quasiparticle approach including the effect of thermal fluctuations on the pairing field within the pairing model plus noncollective rotation along…

The liquid-gas transition in free atomic clusters is investigated theoretically based on simple unimolecular rate theories and assuming sequential evaporations. A kinetic Monte Carlo scheme is used to compute the time-dependent properties…

Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…