CAREER: BUILDING A DIRECT DYNAMICS WITH COHERENT STATES

Texas Tech University, Lubbock TX

Investigators

Abstract

Jorge Morales of Texas Tech University is supported by an award from the Theoretical and Computational Chemistry program for research aimed at building a direct dynamics method with a unified coherent states approach. The work portrays a chemical reaction as a collection of reactants-to-products trajectories in quantum phase space, then uses a quasi-classical coherent states method, which treats those trajectories with classical mechanics while preserving vestigial quantum effects. The resulting methodology is related to the Car-Parinello method, but extends that method to allow the treatment of reactive processes with special attention to nuclear rovibrational excitation and hydrogen tunnelling. The implementation combines a quantum description of the system electrons with the Thouless coherent states approach in a density functional theory framework. The work is having a broader impact in several ways, including distribution of research results and computer code and through the focused inclusion of under-represented minorities in the research. The PI is distributing the results of his research through the code CSTechG and is taking advantage of the Texas Internet Grid to carry out these calculations and bring the research to students around the state of Texas. A major outreach effort to hispanic students in the west Texas area is being spear-headed by the PI. Activities include recruitment, developing curricular materials especially for Hispanic students and forming a mentoring community to support these students in their research and educational activities.