J. Rottler | Searcharxiv

arXiv2004

Local Simulation Algorithms for Coulombic Interactions

We consider dynamically constrained Monte-Carlo dynamics and show that this leads to the generation of long ranged effective interactions. This allows us to construct a local algorithm for the simulation of charged systems without ever having to evaluate pair potentials or solve the Poisson equation. We discuss a simple implementation of a charged lattice gas as well as more elaborate off-lattice versions of the algorithm. There are analogies between our formulation of electrostatics and the bosonic Hubbard model in the phase approximation. Cluster methods developed for this model further improve the efficiency of the electrostatics algorithm.

cond-mat.stat-mech↗

arXiv2004

Auxiliary field simulation and Coulomb's Law

We review a family of local algorithms that permit the simulation of charged particles with purely local dynamics. Molecular dynamics formulations lead to discretizations similar to those of ``particle in cell'' methods in plasma physics. We show how to formulate a local Monte-Carlo algorithm in the presence of the long ranged Coulomb interaction. We compare the efficiencies of our molecular dynamics and Monte-Carlo codes.

cond-mat.stat-mech↗

arXiv2000

Nucleation on top of islands in epitaxial growth

We develop a theory for nucleation on top of islands in epitaxial growth based on the derivation of lifetimes and rates governing individual microscopic processes. These processes are strongly affected by the additional step edge barrier E_S for descending atoms. If the dissociation times of unstable clusters can be neglected, the theory predicts that for small critical nuclei of size i<=2 the nucleation is governed by fluctuations, during which by chance i+1 atoms are present on the island. For large critical nuclei i>=3 by contrast, the nucleation process can be described in a mean-field type manner, which for large E_S corresponds to the approach developed by Tersoff et al. [Phys. Rev. Lett. 72, 266 (1994)]. In both the fluctuation-dominated and the mean-field case, various scaling regimes are identified, where the typical island size at the onset of nucleation shows a power law in dependence on the adatom diffusion rates, the incoming atom flux, and the step edge crossing probability exp(-E_S/k_B T). For the case where the dissociation rates of metastable clusters enter the problem as additional parameters, we set up a semi-analytical approach based on novel rate equations, which can easily be solved numerically. The results obtained from the theory are in good agreement with Monte Carlo data. Implications for various applications are pointed out.

cond-mat.mtrl-sci↗