Grant: $600,000 - National Science Foundation - Jul. 9, 2009
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Award Description: Meeting the experimental needs of accurate and reliable computational guidance and design is among the most important challenges in the development of new theoretical methods and models. The primary goal of the proposed research is to advance electronic structure theories for studying reactions and properties of large scale systems, such as nanostructures, biomolecules, and polymers. Several long-term research projects are proposed coherently towards this goal. These include development of linear scaling optimization of molecular geometry and electron wave function, multi-configurational linear response theory for excited states computations, and multilayer nonadiabaticity/adiabaticity method for energy conversion between electronic and vibrational degrees of freedom. These new methods will be applied to research applications in on-going collaborations with experimental groups. The primary educational goal of this proposal is to promote and enhance education in computational sciences in the Historically Black Colleges and Universities (HBCU), in high school science program, and in community college educations. In addition, a course development is aimed at making an active environment for effective education in physical chemistry and cooperative undergraduate research. Research and educational plans proposed herein are integrated coherently, and supported by the PI's expertise and productivity in electronic structure theory, and enthusiasm in education.
Project Description: Providing accurate and reliable computational guidance to experiments is research focus of the PI's CAREER proposal. Since the beginning of the award, the PI and students have published one paper, with additional one article submitted to peer-reviewed journals. Significant scientific and educational achievements include: (1) Singlet-Triplet Transitions in Real-Time Time-Dependent Hartree-Fock/Density Functional Theory (J. Comp. Theory Comput. 2009, 5, 2415-2419): Within real-time TDHF/TDDFT, we use a spin-dependent field to break the spin-symmetry of the alpha and beta density matrices. Singlet-triplet transitions appear as 'dark' states: they are present in the alpha/beta responses but are absent from the total electron density response. The PI's contribution to this work is supported by the NSF-Career Award for a half month of summer salary. (2) Obtaining Hatree-Fock and Density Functional Theory Doubly Excited States with Car-Parrinello Density Matrix Search (submitted, under review): Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density towards the doubly excited state. We then use the CP-DMS method then to converge the density to the nearest doubly excited state. The PI's contribution to this work is supported by the NSF-Career Award for a half month of summer salary. (3) During the Summer Quarter, 2009, the PI greatly broadened the undergraduate research program in his research group. We now have six undergraduate students working on different aspects of computational chemistry research. The NSF-Career Award together with the research program supported by NASA is used to support three undergraduate students, Ms. Jane Hung, Ms. Adriana Hernadez, and Mr. Alex Lindsay to do research in the PI's group.
Jobs Summary: ASSISTANT PROFESSOR-Requires a demonstration of teaching and research ability beyond that ordinarily required of an instructor. PREDOCTORAL RESEARCH ASSOCIATE 1-Engage in research on sponsored projects under general supv of faculty/research staff. May include independent research under the guidance of a faculty member. Normally a post-master's student. STUDENT ASSISTANT-General student employment performing a variety of support tasks. (Total jobs reported: 1)
Project Status: Less Than 50% Completed
This award's data was last updated on Jul. 9, 2009. Help expand these official descriptions using the wiki below.