Development of transferrable forcefields for simulating extreme conditions environments

在这个项目的过程中，我将为越来越复杂的化学物质开发力场，从单原子物质（稀有气体- Kr）开始，双原子物质（O2），最终是小分子（CH 4）。我将研究有针对性的描述符选择和对，3-体和多体相关描述符的潜力的准确性和计算效率的影响，以及是否以及如何包含或排除这些条款影响一个给定的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一个相（例如液体）中增加预测准确性以损失另一相（例如固相或固-固转变）的准确性为代价之间的可能的权衡。

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).