CDS&E: Correlated Wavefunction Methods for Gas and Condensed Phases

CDS

• 批准号: 1265700
• 负责人: Emily Carter
• 金额: $ 42万
• 依托单位: Princeton University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265700&HistoricalAwards=false
• 关键词: CDS& Correlated; Wavefunction; Methods; Gas

Emily Carter of Princeton University is supported by an award from the Chemical Theory, Models and Computational Methods Program to pursue development of accurate and efficient ab initio electronic structure methods for predicting the behavior of large molecules and condensed matter. The Condensed Matter and Materials Theory and the Computational and Data Driven Materials Research programs in the Division of Materials Research and the Computational and Data-Enabled Science and Engineering Program are co-funding this proposal. Carter and coworkers are providing the means to address two grand challenges in science and engineering: (i) accurate evaluation of chemical bond dissociation energies and reaction energetics for large molecules and (ii) accurate description of charge transfer and electronic excited states in condensed phases. Carter's fast correlated wavefunction (CW) methods are being taken to the next level in terms of speed (exploiting scarcity and via parallelization) and functionality (via gradients, nonadiabatic couplings, and transition dipole moments). Her potential-functional-based embedding theory then incorporates her fast CW methods so that, e.g., complex photo-excitation and charge transfer at electrode surfaces can be accurately described. The methods that the Carter and her multidisciplinary research group are developing can be used to predict the mostly unexplored thermochemical kinetics of combustion reactions involving very large molecules such as biodiesel fuels. This foundational information is critical to determining how to optimize the energy efficiency of renewable fuels. Other methods being developed by this group will furnish fundamental understanding of the chemistry and physics of fuel cells and solar cells, with an eye to improving their energy conversion efficiency as well. Women and under-represented minorities are involved in her research program.

普林斯顿大学的艾米丽·卡特获得了化学理论、模型和计算方法项目的支持，致力于开发准确和高效的从头算电子结构方法来预测大分子和凝聚态物质的行为。材料研究部的凝聚态物质和材料理论以及计算和数据驱动的材料研究计划以及计算和数据使能的科学和工程计划共同资助了这项提案。卡特及其同事正在提供解决科学和工程中两大挑战的方法：(I)准确评估大分子的化学键解离能和反应能；(Ii)准确描述凝聚相中的电荷转移和电子激发态。卡特的快速相关波函数(CW)方法在速度(利用稀缺性和并行化)和功能(通过梯度、非绝热耦合和过渡偶极矩)方面正在更上一层楼。然后，她的基于势泛函的嵌入理论结合了她的快速连续波方法，因此，例如，可以准确地描述电极表面的复杂光激发和电荷转移。卡特和她的多学科研究小组正在开发的方法可以用来预测涉及生物柴油等非常大分子的燃烧反应的热化学动力学。这些基础信息对于确定如何优化可再生燃料的能源效率至关重要。该小组正在开发的其他方法将提供对燃料电池和太阳能电池的化学和物理的基本了解，并着眼于提高它们的能量转换效率。妇女和代表不足的少数族裔参与了她的研究项目。