Bruce Johnson of Rice University is supported by the Theoretical and Computational Chemistry Program to develop and apply multiscale wavelet methods in quantum calculations. Wavelets provide the multiresolution approach that will be brought to bear on chemical applications where either electronic or nuclear motions take place on more than one scale. This characteristic challenges conventional quantum basis-set and grid-based methods over and above their limitations as far as the number of coupled degrees of freedom that can currently be accommodated. Applications to recent dissociative resonance Raman spectroscopy (DRRS) experiments on nitrosyl chloride and ongoing experiments on ozone will be the focus of the initial wavelet-Schrodinger calculations. Solution to the technical challenges and the development of freely-distributable code are expected to lead to novel outcomes which will be of use in other numerical and engineering wavelet applications.
Wavelet methods have found much use in digital signal processing, and have much unrealized potential for application to complex chemical problems. Along with improving the understanding of fundamental chemical dynamics, outcomes from this effort could have signal processing impacts in areas such as magnetic resonance spectroscopy. The computer software developed in this project will be made freely available and is expected to be useful for engineering and other applications.
