标题： 真实等离子体材料的全原子建模：评估迭代求解器的性能 显示英文标题

标题： Fully Atomistic Modeling of Realistic Plasmonic Materials: Assessing the Performance of Iterative Solvers

摘要： 全原子建模真实尺寸的等离子体纳米结构计算上非常耗时，因此大多数计算仅限于小到中等尺寸的系统。 然而，等离子体特性强烈依赖于样品的实际形状和尺寸。 在本文中，我们通过利用最先进的数值迭代Krylov方法，显著扩展了经典全原子方法的适用性。 特别是，我们关注最近开发的$\omega$FQ模型，当其应用于碳纳米管、基于石墨烯的纳米结构和金属纳米颗粒时。 研究了广义最小残差（GMRES）和准最小残差（QMR）算法的性能，特别强调了收敛速率与结构维度（高达100万个原子）以及进入原子方法定义的物理参数之间的依赖关系。 显示英文摘要

摘要： The fully atomistic modeling of real-size plasmonic nanostructures is computationally demanding, therefore most calculations are limited to small-to-medium sized systems. However, plasmonic properties strongly depend on the actual shape and size of the samples. In this paper we substantially extend the applicability of classical, fully atomistic approaches by exploiting state-of-the-art numerical iterative Krylov-based techniques. In particular, we focus on the recently developed $\omega$FQ model, when specified to carbon nanotubes, graphene-based nanostructures and metal nanoparticles. The performance of Generalized Minimal Residual (GMRES) and Quasi-Minimum Residual (QMR) algorithms is studied, with special emphasis on the dependence of the convergence rate on the dimension of the structures (up to 1 million atoms) and the physical parameters entering the definition of the atomistic approach.