Boundary conditions in local electrostatics algorithms
arXiv:0805.1869 · doi:10.1063/1.2918365
Abstract
We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We firstly show how to implement constant-potential, Dirichlet, boundary conditions by introducing extra Monte Carlo moves to the algorithm. Secondly, we show the interest of the algorithm for studying systems which require anisotropic electrostatic boundary conditions for simulating planar geometries such as membranes.
8 pages, 6 figures, accepted in JCP