New Multireference Models for Strongly Correlated Systems

明尼苏达大学的劳拉·加利亚迪得到了化学系化学理论、模型和计算方法项目的支持，以开发新的多组态量子化学模型，扩大其适用范围。将开发和实现一种名为SplitCAS的新方法，该方法将减少解决完全活动空间SCF中固有的组态相互作用长期问题的计算成本。其基本思想是将分割技术应用于CASSCF型波函数，以便将活动空间分成主部分和扩展部分。通过这种分裂，可以同时处理动态和非动态电子关联效应，并解决所需的活性空间太大而无法用传统的CASSCF方法处理的化学问题。一些特殊的化学问题将被研究，包括用于小分子活化的新型多金属系统和裂解水生成分子氧的有效反应。该项目开发的计算工具已应用于催化、可持续化学和替代能源等不同的研究领域。这项研究将传播科学、算法和计算机代码。此外，Gagliardi教授积极尝试吸引年轻女性进入科学界和学术界。她组织研讨会，目的是应对这些挑战，特别是那些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.