New Multireference Models for Strongly Correlated Systems

强相关系统的新多参考模型

• 批准号: 1212575
• 负责人: Laura Gagliardi
• 金额: $ 24.2万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-08-15 至 2015-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1212575&HistoricalAwards=false
• 关键词: New; Multireference; Models; Strongly; Correlated

Laura Gagliardi of the University of Minnesota is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new multi-configurational quantum chemical models that will expand the range of their applicability. A new method called SplitCAS, which will reduce the computational costs of solving the Configuration Interaction secular problem inherent in Complete Active Space SCF, CASSCF, will be developed and implemented. The basic idea is to apply partitioning techniques to a CASSCF-type wave function in order to split the active space into a principal and an extended part. With this splitting it is possible to treat, at the same time, dynamical and non-dynamical electron correlation effects and address chemical problems where the active space required is too large to be handled by the conventional CASSCF method. Some specific chemical problems to be studied include novel multi-metallic systems for small molecule activation and efficient reactions that split water to generate molecular oxygen.The computational tools developed in this project have applications to a diverse range of research areas including catalysis, sustainable chemistry, and alternative energy. This research will disseminate science, algorithms, and computer code. Moreover, Professor Gagliardi is active in trying to attract young women in science and in academia. She organizes seminars with the aim of addressing those challenges faced especially by women who want to undertake a scientific career.

明尼苏达大学的劳拉·加利亚迪（Laura Gagliardi）得到了化学理论，模型和计算方法计划的奖项，用于开发新的多配合量子化学模型，该模型将扩大其适用性范围。一种称为splitCAS的新方法，该方法将降低解决完整空间SCF（CASSCF）固有的配置交互的世俗问题的计算成本。基本思想是将分区技术应用于CASSCF型波函数，以将活动空间拆分为主体和扩展部分。通过这种分裂，可以同时治疗动态和非动力电子相关效应，并解决所需的活动空间太大而无法通过常规CASSCF方法处理的化学问题。要研究的一些特定的化学问题包括用于小分子激活的新型多金属系统和分裂水以产生分子氧的有效反应。该项目开发的计算工具在包括催化，可持续化学和替代能量的各种研究领域相应用。这项研究将传播科学，算法和计算机代码。此外，Gagliardi教授积极尝试吸引科学和学术界的年轻女性。她组织研讨会的目的是解决想要从事科学职业的女性面临的挑战。