PROMOTING SCIENCE AND TECHNOLOGY BETWEEN INDIA AND THE U.S.
Chemistry
Texas Tech University
Dr. Hase’s research group simulates the dynamics of molecular motion and chemical reaction at an atomistic, microscopic level. Classical, semi-classical, and quantum mechanical simulations are performed. The simulation results are used to compare with experiments and to test and develop theoretical models of molecular motion and chemical reactivity. Computer graphics are used to animate and visualize the atomistic simulations. For many chemical problems classical mechanics provides an accurate description of atomic motion and the Hase research group has developed the VENUS computer program for performing classical trajectory simulations. Calculating a classical trajectory or the motion of a semi-classical/quantum wave packet requires the derivatives of the potential energy with respect to the coordinates of each of the atoms. In a direct dynamics simulation these derivatives are obtained directly from a quantum chemistry (QM) electronic structure theory. To perform this type of simulation VENUS is interfaced with quantum chemistry computer programs. For large-scale simulations, a QM/MM calculation may be performed in which part of the potential is represented by both a quantum mechanical theory and the remainder by molecular mechanical (MM) analytic potential energy functions. Dr. Hase also advises computer science graduate students whose research is in the area of scientific computing. Dr. Hase is co-author of the books Chemical Kinetics and Dynamics and Unimolecular Reaction Dynamics. Theory and Experiments.