Related papers: Analytical and numerical study of particles with b…
Real-space quantum Monte Carlo is used to calculate the total atomization energy of benzene. In contrast to orbital-space methods common in quantum chemistry, real-space methods allow results at near the complete-basis-set limit to be…
We study coarsening phenomena in three different simple exclusion processes with quenched disordered jump rates. In the case of the totally asymmetric process, an earlier phenomenological description is improved, yielding for the time…
A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of $dynamic$ $Hubbard$ $models$ that describe the relaxation of an atomic orbital upon…
In this paper, the self-assembly of condensed droplets on smooth and constrained surfaces under saturated vapor atmosphere of ethanol and methanol binary system is reported. Hexagonally ordered array of pores are obtained on smooth surfaces…
Several models for the Monte Carlo simulation of Compton scattering on electrons are quantitatively evaluated with respect to a large collection of experimental data retrieved from the literature. Some of these models are currently…
Dynamical evolution and electromagnetically induced transparency (EIT) is investigated here in a three-level $\lambda$-type atomic system including near-dipole-dipole interaction among atoms. The system is driven by the probe and coupling…
We investigate an approximate sampling scheme that can significantly reduce the cost scaling of variational Monte Carlo when it is employed to predict the energy differences associated with local chemical changes. Inspired by side-chaining…
We carried out three-dimensional simulations, with about 1.4 million particles, of phase segregation in a low density binary fluid mixture, described mesoscopically by energy and momentum conserving Boltzmann-Vlasov equations. Using a…
We introduce a model of granular matter and use a stress ensemble to analyze shearing. Monte Carlo simulation shows the model to exhibit a second order phase transition, associated with the onset of dilatancy.
Uncovering microstructure evolution mechanisms that accompany the long-term operation of solid oxide fuel cells is a fundamental challenge in designing a more durable energy system for the future. To date, the study of fuel cell stack…
The absorbing-state transition in the three-dimensional contact process with and without quenched randomness is investigated by means of Monte-Carlo simulations. In the clean case, a reweighting technique is combined with a careful…
We introduce the Quantization Monte Carlo method to solve thermal radiative transport equations with possibly several collision regimes, ranging from few collisions to massive number of collisions per time unit. For each particle in a given…
Under the formalism of annealed averaging of the partition function, two types of random multifractal measures with their probability of multipliers satisfying power distribution and triangular distribution are investigated mathematically.…
We propose a method of simulation that is based on the averaging of formal solutions of the transfer equation by taking the integral by the Monte Carlo method. This method is used to compute two models, which correspond to the limiting…
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…
We use a large cell Monte Carlo Renormalization procedure, to compute the critical exponents of a system of growing linear polymers. We simulate the growth of non-intersecting chains in large MC cells. Dense regions where chains get in each…
Accurate knowledge of the response of the detection system is very crucial for unambiguous interpretation of the experimental data. A simulation code has been developed using the Monte Carlo technique involving 3-body kinematics for the…
We examine the fate of fast electrons (with energies E>10 eV) in a thermal gas of primordial composition. To follow their interactions with the background gas, we construct a Monte Carlo model that includes: (1) electron-electron scattering…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…