Wavelet Solution of the Molecular Schrodinger Equation

莱斯大学的布鲁斯·约翰逊在理论和计算化学项目的支持下，开发和应用多尺度小波方法进行量子计算。小波提供了多分辨率方法，这种方法将被应用于电子或核运动发生在不止一个尺度上的化学应用。这一特点对传统的量子基组和基于网格的方法提出了挑战，超越了它们的限制，因为目前可以容纳的耦合自由度的数量。在最近关于亚硝酰氯的解离共振拉曼光谱(DRRS)实验和正在进行的关于臭氧的实验中的应用将是初始小波-薛定谔计算的重点。技术挑战的解决方案和可自由分发代码的开发有望带来新的结果，这些结果将在其他数值和工程小波应用中使用。小波方法在数字信号处理中得到了广泛的应用，在复杂化学问题中的应用还有许多尚未实现的潜力。除了提高对基本化学动力学的理解外，这一努力的结果可能会对磁共振光谱学等领域的信号处理产生影响。在这个项目中开发的计算机软件将免费提供，预计将对工程和其他应用有用。

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.