EAPSI: Determining Conditions Necessary for Desired Chemical Processes by Simulation of Controlled Molecular Dynamics

Kidd Daniel W, Cedar Hill TN

Investigators

Abstract

As laser technology continues to improve, the need for computational tools that can interpret and guide experimental investigations similarly grows. It is now common, due to modern computational capabilities, to design programs that simulate the dynamics of small-scale molecules and materials in order to expose and understand the underlying mechanics of chemical processes. In this project, one such program will be designed, written, and tested with the goal of controlling the motion of specified molecules to reveal the conditions necessary for the resulting dynamics. The program will be capable of prescribing laser parameters that yield desired reactions in such molecular systems. The development and efficient assessment of the program will benefit from the expertise and guidance of Dr. Kazuyuki Watanabe at the Tokyo University of Science. Density Functional Theory (DFT) has developed since the 1960's into the premier computational tool for understanding small-scale electronic properties in molecules and materials. It has proven to be an invaluable asset in assisting the interpretation of increasingly sophisticated experimental results. In recent research, it has been shown that by forcing the three-dimensional (3D) electron density to be in a given distribution within DFT calculations, one is able to numerically generate the real-space external potential which would yield such as its ground state. This motivates the creation of a modified DFT molecular dynamics program that constrains the 3D electron density at each time step in order to generate associated real-space real-time external potentials. In this project, conducted under the supervision and expertise of Dr. Kazuyuki Watanabe at the Tokyo University of Science, such a program will be designed, written, and tested in order to generate the necessary conditions for desired adiabatic molecular dynamics. This award under the East Asia and Pacific Summer Institutes program supports summer research by a U.S. graduate student and is jointly funded by NSF and the Japan Society for the Promotion of Science.