Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970 Porto Alegre, RS, Brazil.
J Chem Phys. 2017 Aug 21;147(7):074109. doi: 10.1063/1.4989388.
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green function techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids the use of image charges or an explicit calculation of the induced surface charge, both of which dramatically slows down the simulations. To demonstrate the utility of the new method, we use it to obtain the ionic density profiles and the differential capacitances, which are of great practical and theoretical interest, for a lattice model of an ionic liquid.
我们提出了一种模拟受金属电极限制的库仑系统的有效方法。该方法依赖于格林函数技术来获得无限周期性重复系统的静电势。这避免了使用镜像电荷或显式计算感应表面电荷，这两者都会极大地降低模拟速度。为了演示新方法的实用性，我们使用它来获得离子液体晶格模型的离子密度分布和差分电容，这对于实际应用和理论研究都非常重要。
