Vibrational Eigenstate Codes for Massively Parallel Architecture Supercomputers

点击翻译按钮获取中文摘要

Hayes 9405161 The proposal research will focus on obtaining accurate predictions of the molecular spectra of open-shell van der Waals clusters such as X-OH, X-SH and X-CdCH3, where X may be Ne, Ar. or in some cases one of the other rare gas atoms. The goal of this research is to investigate whether this basic approach, which is very efficient in an MPP environment for two-dimensional applications, can be extended to molecular systems with additional degrees of freedom.