Wavelet Solution of the Molecular Schrodinger Equation

William Marsh Rice University, Houston TX

Investigators

Abstract

Bruce R. Johnson of Rice University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research which will develop and apply multiscale wavelet methods in molecular quantum mechanics. Specific goals are centered on the solution of the molecular Schrodinger equation, motivated by the need for large amplitude descriptions of the vibrational motion characteristically probed in dissociative resonance Raman spectroscopy. A wavelet propagation method developed in 1-D is being brought to 3-D in an all-wavelet application for nitrosyl chloride photoexcited in the A band. This is enabled by use of older and newly derived multiwavelets (adapted to fit within an interval) as expansion bases for both curvilinear Jacobi coordinates and time. This work is of intrinsic interest for understanding the Raman spectroscopy of ClNO, but will also serve as a test bed for further development of adaptivity of the method. Subsequent work will include a push to generalize the wavelet propagation method to use with Hamiltonians that are explicitly time-dependent. A computer program MultiWavePack is under development to assemble the frequently used wavelet tools into one freely available package. Further wavelet work proposed includes time domain electrodynamic solvers and numerical investigation of Wannier function asymptotic behavior for model crystals. The PI also oversees the Applied Physics Ph.D. program and a Research Experiences for Undergraduates (REU) site as Executive Director of the Rice Quantum Institute.