Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied

Kinetic Monte Carlo method applied to nucleic acid hairpin folding.

Kinetic Monte Carlo on coarse-grained systems, such as nucleic acid secondary structure, is advantageous for being able to access behavior at long time scales, even minutes or hours. Transition rates between coarse-grained states depend upon intermediate barriers, which are not directly simulated. We propose an Arrhenius rate model and an intermediate energy model that incorporates the effects ...

The Monte-Carlo Method

The Monte Carlo Method

The Monte Carlo method is often referred to as a ‘computer experiment’. One might think of this as a way of conveying the fact that the output of simulations is not an equation, as in conventional theory. Instead, numbers appear on the computer screen in somewhat the same way that numbers appear on a measuring device in the laboratory. Thus there is the implication that somehow simulations are ...

Monte Carlo Simulation Method

Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have developed to perform QMC for the electrons coupled to another MC simulation for the ions. In this method, one estimates the Born-Oppenheimer energy E(Z) where Z repr...

The Monte Carlo Method

The Monte Carlo method is often referred to as a ‘computer experiment’. One might think of this as a way of conveying the fact that the output of simulations is not an equation, as in conventional theory. Instead, numbers appear on the computer screen in somewhat the same way that numbers appear on a measuring device in the laboratory. Thus there is the implication that somehow simulations are ...