Related papers: Monte-Carlo Simulations for model bent-core molecu…
Monte Carlo simulations are performed to study the in-plane transport of spin-polarized electrons in III-V semiconductor quantum wells. The density matrix description of the spin polarization is incorporated in the simulation algorithm. The…
Within a Monte Carlo technique we examine critical properties of diluted bulk magnetic semiconductor (Ga,Mn)As modeled by a strongly diluted ferromagnetic Heisenberg spin-$\frac{5}{2}$ system on a face centered cubic lattice. We assumed…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures…
Bipolaron formation in a two-dimensional lattice with harmonic confinement, representing a simplified model for a quantum dot, is investigated by means of quantum Monte Carlo simulations. This method treats all interactions exactly and…
Ultrastable vapor-deposited glasses display uncommon material properties. Most remarkably, upon heating they are believed to melt via a liquid front that originates at the free surface and propagates over a mesoscopic crossover length,…
We study the buckling of pressurized spherical shells by Monte Carlo simulations in which the detailed balance is explicitly broken -- thereby driving the shell active, out of thermal equilibrium. Such a shell typically has either higher…
The systems of molecules with a permanent dipole moment have solid phases with various crystal symmetries. In particular, the solid phases of the simplest of these systems, the dipolar hard sphere model, have been extensively studied in the…
A Kinetic Monte Carlo (KMC) model was created to simulate the insertion of transmutation He atoms into nanostructured ferritic alloys (NFAs) under neutron irradiation. Interstitial He atoms migrate through the NFA until becoming trapped in…
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…
The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…
We discuss the status of Monte Carlo simulations of (mainly finite dimensional) spin glass systems. After a short historical note and a brief theoretical introduction we start by discussing the (crucial) 3D case: the warm phase, the…
By path integral Monte Carlo simulations we study the phase diagram of two - dimensional mesoscopic clusters formed by electrons in a semiconductor quantum dot or by indirect magnetoexcitons in double quantum dots. At zero (or sufficiently…
Superconductivity is an emergent phenomena in the sense that the energy scale associated with Cooper pairing is generically much lower than the typical kinetic energy of electrons. Addressing the mechanism of Cooper pairing amounts to…
Quantitative theory of interbilayer interactions is essential to interpret x-ray scattering data and to elucidate these interactions for biologically relevant systems. For this purpose Monte Carlo simulations have been performed to obtain…
Combining molecular dynamics and Monte Carlo simulation we study defect structures around an elongated colloidal particle embedded in a nematic liquid crystal host. By studying nematic ordering near the particle and the disclination core…
In standard nucleation theory, the nucleation process is characterized by computing $\Delta\Omega(V)$, the reversible work required to form a cluster of volume $V$ of the stable phase inside the metastable mother phase. However, other…
Kinetic Monte Carlo approach is developed to study aspects of sintering of dispersed nanoparticles of bimodal size distributions. We explore mechanisms of neck development when sintering is initiated at elevated temperatures for nanosize…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
A diffusion Monte Carlo simulation of superfluid $^4$He at zero temperature and pressures up to 275 bar is presented. Increasing the pressure beyond freezing ($\sim$ 25 bar), the liquid enters the overpressurized phase in a metastable…