Theoretical and Computational Studies of Molecular Dynamics

埃默里大学（Emory University）的乔尔·鲍曼（Joel Bowman）获得了化学理论、模型和计算方法项目的奖励，他基于从头算理论的最高水平，开发了水的全柔性势能面和偶极矩面。这个水的预测模型使用了最精确的二体和三体相互作用，这些相互作用是用新颖的数学表示得到的，它们对于相同氢原子的排列是不变的。这个势和偶极矩表面被用来预测水和冰的量子特性，包括它们的红外光谱，它们对外部电场的响应以及它们与溶质的一般相互作用。水合质子的性质，一个众所周知的具有挑战性的问题，正在被详细研究。就更广泛的影响而言，这项研究的结果适用于水影响社会健康和福祉的许多方面。对纯水和混合溶剂-溶质系统进行量子振动计算的软件将通过一个网站免费提供给科学界。大约40,000个三水分子从头算能量的数据库也将提供给社区，用于开发这些数据的有效数学表示以及测试各种近似电子结构方法。关于该软件的研讨会将汇集来自理论和实验背景的研究人员，特别是年轻的研究人员。研讨会和研究成果将通过网站向公众公布。

Joel Bowman of Emory University is supported by an award from the Chemical Theory, Models and Computational Methods program to develop fully-flexible potential energy surface and dipole moment surfaces for water, based on the highest level of ab initio theory. This predictive model for water uses the most accurate two-body and three-body interactions that are obtained and represented using novel mathematical representations having the property that they are invariant with respect to permutation of the identical H atoms. This potential and dipole moment surface is used to predict the quantum properties of water and ices including their infrared spectra, their response to external electric fields and general interactions with solutes. The properties of the hydrated proton, a notoriously challenging problem, is being studied in detail. In terms of broader impacts, the results of this research are applicable to the many ways that water affects the health and wellbeing of society. The software to perform quantum vibrational calculations for pure water and mixed solvent-solute systems will be made freely available to the scientific community through a website. The database of roughly 40 000 three-water molecule ab initio energies will be also be made available to the community for purposes of developing efficient mathematical representations of this data as well as testing a variety of approximate electronic structure methods. A workshop on the software will bring together researchers, especially younger ones, from both theoretical and experimental backgrounds. Workshop and research results will be communicated to the public via a website.