CAREER: Scaling Theory for Electronic Structure

普渡大学的Sabre Kais教授得到了理论和计算化学项目的职业资助，开发和应用重整化群、有限尺寸标度和枢轴方法来计算原子和分子的电子结构。长期目标是以较低的计算成本准确预测原子和分子的性质。新的教育理念包括更新本科和研究生课程的内容，将互动小组项目纳入课程，以及在课堂上引入概念性测试。对分子性质进行高度精确的计算，消除了许多平凡甚至危险的化学实验的需要。它还允许探索通常无法通过实验获得的势能面和瞬变物种的区域。在化学教育中，定性和定量研究技术的使用提供了关于学生表现、动机和理解的信息。

Professor Sabre Kais of Purdue University is supported by a CAREER grant from the Theoretical and Computational Chemistry program to develop and apply renormalization group, finite-size scaling, and the pivot method for calculating electronic structure of atoms and molecules. The long term goal is accurate predictions of atomic and molecular properties at low computational cost. Novel educational ideas include updating the content of undergraduate and graduate curricula, incorporating interactive group projects into courses, and introducing conceptual tests during lectures. Performing highly accurate calculations of molecular properties obviates the need for many mundane or even hazardous chemical experiments. It also allows for the exploration of regions of potential energy surfaces and transient species not routinely accessible by experiment. The use of both qualitative and quantitative research techniques in chemical education provides information on student performance, motivation, and understanding.