Development of transferrable forcefields for simulating extreme conditions environments

在项目的过程中，我将开发越来越复杂的化学物质的力场，从单原子开始（惰性气体- Kr），双原子（O2），最后是小分子（CH4）。我将研究目标描述符的选择以及对、三体和多体相关描述符对势的准确性和计算效率的影响，以及包含或排除这些术语是否以及如何影响给定模型描述流体和固体相的能力。一个特殊的情况将是测试在提高一相（如液体）的预测精度以牺牲另一相（如固相或固-固过渡）的准确性之间可能的权衡。

In the course of the project, I will develop forcefields for increasingly complex chemical species, starting with monoatomic ones (nobles gases - Kr), diatomic ones (O2), culminating in small molecules (CH4). I will investigate targeted descriptor selection and the impact of pair, 3-body and many-body correlation descriptors on the accuracy and computational efficiency of the potentials, and if and how the inclusion or exclusion of such terms impacts a given models ability to describe fluid and solid phases. A special case will be testing for possible trade-offs between increasing accuracy of prediction in one phase (e.g. liquid) at the expense of losing accuracy for another phase (e.g. solid phases or solid-solid transitions).