New Multireference Models for Strongly Correlated Systems

明尼苏达大学的Laura Gagliardi获得了化学系化学理论，模型和计算方法项目的奖项，以开发新的多构型量子化学模型，从而扩大其适用范围。一种新的方法称为SplitCAS，这将减少计算成本解决的配置相互作用长期问题固有的完整的主动空间SCF，CASSCF，将开发和实施。其基本思想是应用分区技术CASSCF型波函数，以分裂成一个主要的和扩展的部分的活动空间。通过这种分裂，可以同时处理动态和非动态电子相关效应，并解决其中所需的活性空间太大而无法通过常规CASSCF方法处理的化学问题。一些具体的化学问题将被研究，包括新的多金属系统的小分子活化和有效的反应，分裂水生成分子氧。在这个项目中开发的计算工具有应用到不同的研究领域，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教授还积极努力吸引科学界和学术界的年轻女性。她组织研讨会，以应对特别是希望从事科学事业的妇女所面临的挑战。

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.