Effective Method for Generating Non-Adiabatic Many-Body Wavefunctions

在这个SGER赠款在理论和计算程序 化学部，教授阿达莫维奇将开发新的 技术处理之间的详细相互作用 原子和分子中电子和原子核的运动。 的 然后将应用新技术来了解 高能量物种。 PI将开发一种新的方法来治疗 Born-Oppenheimer击穿，使用非绝热基组， 系统总能量的变分泛函。 而不是严格的内部和外部的分离 运动，新方法是基于强制系统停止 它在空间中的平移，并假设所需的旋转 状态通过引入罚算子变分 不降低

In this SGER grant in the Theoretical and Computational Program of the Chemistry Division, Professor Adamowicz will develop new techniques dealing with the detailed interactions among the motions of electrons and nuclei in atoms and molecules. The new techniques will then be applied to obtain an understanding of highly energetic species. The PI will develop a new approach to treating the Born-Oppenheimer breakdown, using a non-adiabatic basis set and a variational functional for the total energy of the system. Instead of a rigorous separation of the internal and external motions, the new method is based on forcing the system to stop its translation in space and assume the desired rotational state by introducing penalty operators into the variational functional.