calque

Workshops

Interactions and Transport of Charged Species in Bulk and at Interfaces

July 4, 2016 to July 7, 2016
Location : CECAM-AT

Beyond Poisson-Boltzmann: Numerical sampling of charge density fluctuations

Henri Orland


Abstract

We present some stochastic Langevin type equations, aimed at
sampling charge density fluctuations in Coulomb systems, both at
equilibrium and out of equilibrium. The advantage of the proposed methods is that they are completely local (no long-range integration), thus avoiding Ewald summations and allowing for very fast computations. The method is illustrated on various systems, and we show that it is applicable both in the weak and strong coupling limit.