Advances in Coupled-Cluster Theory with Molecular Applications

得克萨斯大学奥斯汀分校的John Stanton获得了理论和计算化学计划颁发的奖项的支持，该计划致力于研究开发用于预测和分析分子光谱和反应性的新的耦合簇方法。重点介绍了三个方面的研究：(1)耦合团簇理论的进展；(2)振动耦合的处理及其在分子光谱学中的表现；(3)ACES II程序的公开版本的工作，特别是它的并行化和适应大规模并行计算环境的工作。斯坦顿小组将考虑的应用包括对大气中的烷基过氧亚硝酸盐和相关硝酸盐以及其他几种对大气具有重要意义的物种的研究。通过改进广泛使用的公开可用的计算化学软件MAB-ACES II程序，以及通过对参与研究的几名学生进行教育和培训，这项工作正在产生更广泛的影响。

John Stanton of the University of Texas at Austin is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of new coupled cluster methods for the prediction and analysis of molecular spectroscopy and reactivity. Three areas of research are emphasized: (1), advances in coupled cluster theory; (2), advances in the treatment of vibronic coupling and its manifestations in molecular spectroscopy; and (3) work on the publicly available version of the ACES II program, especially its parallelization and adaptation to massively parallel computing environments. Applications to be considered by the Stanton group include a study of the alkylperoxynitrites and related nitrates in the atmosphere and seveal other atmospherically important species.The work is having a broader impact through the improvement of a widely used piece of publicly-available computational chemistry software, the MAB-ACES II program, and through the education and training of several students involved in the research.