Molecular dyunamics simulation of extreme thermal and mechanical conditions

在这个提议中概述的目标有两个方面：首先，我们希望通过原子模拟来提高我们对材料建模的能力，特别是分子动力学。为此，我们希望提高我们预测分子系统静电的能力，而不必恢复到第一性原理方法。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.