U.S.-Argentina Cooperative Research: Non-Adiabatic Effects in Molecular Dynamics

VA理工学院的数学物理学家George Hagedorn将与来自科尔多瓦国立大学的两位阿根廷人——化学物理学的Guido Raggio和统计力学的Roberto Fernandez——合作，研究并改进现有的用于计算某些量子力学系统中非绝热效应的算法。他们还将应用数学和数值方法来研究这些现象。这项工作将在一项以碰撞和两个质量差异很大的系统之间的其他相互作用为中心的研究中分析表面跳跃技术。研究人员将尝试为这些研究中使用的计算技术提供严格的数学基础，并将寻找与表面跳跃技术相关的新的或改进的算法。讨论的问题是理论物理中重要的概念问题。结果可能来自理论，技术的发展，以及对所研究系统的理解。对于这三位研究人员来说，这是一次全新的合作，其中包括弗吉尼亚理工学院的一名研究生。* * * *

9512919 Hagedorn George Hagedorn of VA Polytechnic Institute, a mathematical physicist, will team up with two Argentineans from the Universidad Nacional de Cordoba, Guido Raggio in chemical physics and Roberto Fernandez in statistical mechanics, to study and improve existing algorithms used for computing non adiabatic effects in certain quantum-mechanical systems. They will also apply mathematical and numerical approaches to the study of these same phenomena. The work will analyze surface-hopping techniques in a study centered on collisions and other interactions between two systems of widely different mass. The investigators will try to supply a rigorous mathematical basis for computational techniques used in these studies, and will also search for new or improved algorithms related to the surface-hopping techniques. The problems addressed are important conceptual ones in theoretical physics. Results may come in the theory, the development of techniques, and in the understanding of the systems studied. The collaboration is a new one for the three researchers and will include a graduate student from VA Polytechnic. ****