CAREER: Advancing Electronic Structure Theories for Properties and Dynamics of Large Scale Systems: Developments and Applications Integrated with Educational Efforts

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。在这个由化学部理论与计算化学项目支持的CAREER项目中，华盛顿大学的李晓松将开展研究，开发用于研究大型系统（如纳米结构、生物分子和聚合物）的反应性质和动力学的计算方法。特别是，李将讨论分子动力学中的非绝热效应，激发态电子结构中单激发和双激发的耦合，以及电子基态和分子几何的同时优化。该教育计划的重点是让高中生和本科生参与暑期研究项目，与社区学院合作，并促进将计算科学纳入本科课程。除了创造新的方法外，拟议的研究将有助于根据其发展的分子动力学理论解释实验数据。这项工作解决了非常重要和具有挑战性的问题，具有潜在的高影响。物理化学课程的发展将依赖于新的见解而不是数学推导，这种方法在工程和工业应用中也很有帮助。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). In this CAREER project supported by the Theoretical & Computational Chemistry Program of the Chemistry Division, Xiasong Li of the University of Washington will carry out research to develop computational methodologies for the study of reaction properties and dynamics of large scale systems, such as nanostructures, biomolecules and polymers. In particular, Li will address non-adiabatic effects in molecular dynamics, coupling of single and double excitations in excited state electronic structure, and simultaneous optimization of the electronic ground state and molecular geometry. The educational plan focuses on involving high-school and undergraduate students in summer research programs, collaborating with community colleges, and promoting the inclusion of computational science in the undergraduate curriculum.Besides creating new methodologies, the proposed research will help interpret experimental data in terms of the molecular-dynamic theory it develops. This work addresses very important and challenging problems with the potential for high impact. A physical chemistry course will be developed that relies on new insights rather than mathematical derivations, an approach that is also helpful in engineering and industrial applications.