Steacie Fellowship RTI - Computational Resources for Modeling Strong Electron Correlation in Molecules and Materials

在过去的十年里，计算量子化学已经从一个主要由专家使用的工具发展成为一种跨化学和相关学科使用的商品。然而，这一领域已经陷入僵局，因为基于轨道模型的传统计算方法不适合电子高度相关的分子和材料。传统的基准方法适用于这些系统，但它们的计算成本很高，而且传统上只适用于电子少于20个的系统。我的研究小组正在开发解决这些问题的软件，方法是为可靠的基准方法设计更好的算法，并探索不基于轨道范式的全新方法。这些方法将允许我们对分子磁体等分子进行建模，这些分子对计算机存储、磁制冷和量子计算感兴趣。它还将使我们能够研究重费米子材料和高温超导体等物质，这些物质分别对光子器件和能量传输感兴趣。

In the last decade, computational quantum chemistry has evolved from a tool primarily used by specialists to a commodity used across chemistry and related disciplines. The field has reached an impasse, however, because traditional computational methods, based on the orbital model, are inappropriate for molecules and materials in which the electrons are strongly correlated. Traditional benchmark methods are appropriate for these systems, but they are computationally expensive, and traditionally applicable only to systems with fewer than twenty electrons. My research group is developing software that addresses these issues by designing better algorithms for reliable benchmark methods and by exploring entirely new approaches that are not based on the orbital paradigm. These methods will allow us to model molecules like molecular magnets, which are of interest for computer memory, magnetic refrigeration, and quantum computing. It will also allow us to study substances like heavy-fermion materials and high-temperature superconductors, which are of interest for photonic devices and energy transport, respectively.