Strong Correlations from Constrained Mean-Field Approaches

莱斯大学的Gustavo Scuseria获得了化学理论，模型和计算方法计划的奖项，用于研究开发用于描述电子结构理论中强（也称为静态或非动态）相关性的准确方法。 在薛定谔方程提出80多年后，计算量子化学已经相当成熟，但在描述许多分子和固体的电子结构方面仍然存在巨大的挑战。当附近或确切的简并存在，单一的决定因素的图片打破和强相关性的描述，由于这些简并成为至关重要的，即使是定性描述的电子结构。解决化学、生物学和材料科学中出现的电子现象需要具有非常大的活动空间的计算，这就需要开发替代的、更有效的静态相关描述。该建议的重点是一种被称为约束配对平均场理论或CPMFT的方法。这项工作预计将显着提高我们从第一性原理建模分子和固体中电子行为的能力，从而更好地理解和预测材料特性和化学反应。PI小组开发的许多工具在学术界、国家实验室和工业界广泛使用。预计目前的工作将产生同样广泛的影响，并有助于培训各级学生。

Gustavo Scuseria of Rice University is supported by an award from the Chemical Theory, Models and Computational Methods program for research to develop accurate approaches for describing strong (also known as static or non-dynamical) correlations in electronic structure theory. More than eighty years after the formulation of Schrodinger's equation, computational quantum chemistry has matured considerably, yet there remain formidable challenges to describing the electronic structure of many molecules and solids. When near or exact degeneracies are present, the single determinant picture breaks down and a description of strong correlation due to these degeneracies becomes crucial for even a qualitative description of the electronic structure. Addressing emergent electronic phenomena in chemistry, biology, and materials science requires calculations with significantly large active spaces, necessitating the development of alternative, more efficient descriptions of static correlation. The focus of this proposal is a method known as Constrained-Pairing Mean-Field Theory or CPMFT. The work is expected to significantly enhance our ability to model from first-principles the behavior of electrons in molecules and solids, resulting in better understanding and prediction of materials properties and chemical reactions. Many of the tools developed in the PI's group are widely used in academia, national laboratories, and industry. The current work is expected to have an equally broad impact and to contribute to the training of students at all levels.