Computational Methodologies and Strategies for the Heavy Elements

北德克萨斯大学的安吉拉·威尔逊（Angela Wilson）获得了化学学部化学理论、模型和计算方法项目以及计算和数据支持科学与工程项目（CDS&amp；E）的奖励，以开发一组精确、高效、易于使用的量子力学计算方法来研究重元素，这些元素位于元素周期表的底部。先进网络基础设施部门为该奖项提供资金。对环境可持续性的需求为计算化学研究提供了机遇和挑战。需要解决的问题有：设计无害环境的材料和工艺、发展替代能源或可再生能源、设计新的、更有效的催化剂和替代往往昂贵的供应短缺的关键资源。为了解决这些重大的科学挑战，关于分子物种的相对能量的信息对于分子物种和材料的理性分析和设计通常是至关重要的。然而，计算化学中长期存在的挑战之一是实现化学精确的能量学，由于所需方法的大量计算要求（计算机时间、内存和磁盘空间），严重限制了可以以高精度常规研究的分子大小。对于重元素来说，挑战变得更加严峻，在重元素中，实用的、高精度的方法的发展还远远不够。威尔逊小组开发的计算工具被设计成新的、更容易获得的、改进的化学预测。在这个项目中实施的软件和数据库将广泛提供给研究界。在这个项目中，Wilson和她的研究小组有以下目标：(1)开发针对4f物种的从头开始复合方案，由于可持续性问题，其化学成分受到越来越多的审查。这些组合方案正在免费提供的计算化学软件包中执行，以便向更广泛的科学界传播。(2)开发和利用数据库来测量过渡金属的理论方法。这些数据集和数据库将公开提供。(3)将这些计算工具应用于与环境可持续性相关的化学物种和过程，包括稀土元素的替代策略。

Angela Wilson, of the University of North Texas, is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division and the Computational and Data-Enabled Science and Engineering Program (CDS&E) to develop a group of accurate, efficient, and easily usable quantum mechanical computational approaches to study the heavy elements, those elements at the bottom of the periodic table. The Division of Advanced Cyber Infrastructure contributes funding for this award. The need for environmental sustainability offers both opportunities and challenges for computational chemistry research. Examples of problems that need to be addressed are the design of environmentally benign materials and processes, the development of alternative or renewable energy sources, the design of new, more efficient catalysts and the replacement of often expensive critical resources that are in short-supply. To address these major scientific challenges, information regarding the relative energies of molecular species is often critical for the rational analysis and design of molecular species and materials. However, one of the long-standing challenges in computational chemistry is in achieving chemically accurate energetics, due to the extensive computational requirements (computer time, memory, and disk space) of the methods required, severely limiting the size of molecules that can be studied routinely with high accuracy. The challenges become even more substantial for heavy elements, where the evolution of practical, high accuracy approaches has been much less developed. The computational tools that the Wilson group develops are designed lead to new, more accessible, and improved chemical predictions. The software and data base implemented in this project will be widely available to the research community.In this project, Wilson and her research group have the following goals: (1) Developing ab initio composite schemes tailored for 4f species, whose chemistry has received increasing scrutiny due to sustainability concerns. The composite schemes are being implemented within freely available computational chemistry software packages to enable dissemination to the broader scientific community. (2) Developing and utilizing databases for gauging theoretical methodologies for the transition metals. These datasets and databases will be made available publicly. (3) Applying these computational tools to chemical species and processes of relevance to environmental sustainability, including alternative strategies for rare earth elements.