Molecular dyunamics simulation of extreme thermal and mechanical conditions

该提案中概述的目标是双重的：首先，我们希望提高我们用原子模拟，特别是分子动力学模拟材料的能力。为了这个目的，我们想提高我们的能力来预测静电的分子系统，而不必返回到第一原理方法。其次，我们计划研究特定的、技术相关的材料对极端条件的反应。

The goal outlined in this proposal is two-fold: First, we would like to increase our ability to model materials with atomistic simulations, in particular with molecular dynamics. For this purpose, we would like to improve our capability to predict the electrostatics of molecular systems without having to revert to first principle methods. Second, we plan to investigate the response of specific, technologically relevant materials to extreme conditions.