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

University Of Washington, Seattle WA

Investigators

Abstract

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.