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Laura Gagliardi获得了化学学部化学理论、模型和计算方法项目的奖励，她开发了新的多构型量子化学模型，将扩大其适用性的范围。将开发并实现一种称为SplitCAS的新方法，该方法将降低解决完全活动空间SCF （CASSCF）固有的配置交互长期问题的计算成本。其基本思想是对casscf型波函数应用分区技术，将活动空间划分为主空间和扩展空间。通过这种分裂，可以同时处理动态和非动态电子相关效应，并解决传统CASSCF方法无法处理所需活性空间太大的化学问题。需要研究的一些具体化学问题包括用于小分子活化的新型多金属体系和分解水生成分子氧的有效反应。在这个项目中开发的计算工具应用于各种各样的研究领域，包括催化、可持续化学和替代能源。这项研究将传播科学、算法和计算机代码。此外，Gagliardi教授积极努力吸引科学和学术界的年轻妇女。她组织研讨会，目的是解决那些特别是想从事科学事业的妇女所面临的挑战。