U.S.-Germany Cooperative Research on the Development and Application of Methods for Materials Simulation

该奖项支持中密歇根大学(CMU)的Koblar Jackson教授和兼职教授Mark Pederson以及一名美国研究生和一名美国博士后研究员与德国开姆尼茨工业大学物理研究所的Thomas Frauenheim教授和其他人在材料研究方面进行合作。他们都对应用先进的模拟方法来研究材料的性质感兴趣，但他们在速度和精度不同的互补方法方面拥有专业知识。美国参与者在更精确的第一原理密度泛函技术方面拥有专业知识，而他们的德国合作伙伴在更快的基于密度泛函的紧束缚方法方面经验更丰富。他们建议将这两种方法应用于三个具体的项目：(1)研究化学气相沉积过程中表面的钝化，(2)测量晶格中缺陷的相对稳定性，(3)研究与硅团簇的稳定性和反应性有关的问题。追求这些应用将要求他们开发预测红外和拉曼强度的新方法，以及在第一原理方法中计算表面性质的新方法。这项研究的结果将对表面科学界和研究硅基材料的人产生重大兴趣。

This award supports Professor Koblar Jackson and Adjunct Professor Mark Pederson of Central Michigan University (CMU), together with a US graduate student and a US postdoctoral fellow, to collaborate in materials research with Professor Thomas Frauenheim and others of the Institute of Physics of the Technical University of Chemnitz, Germany. They share an interest in the application of advanced simulation methods to study the properties of materials, but they have expertise in complementary approaches that differ in speed and accuracy. The US participants have expertise in the more accurate first-principles density-functional technique while their German partner is more experienced with the faster density-functional-based tight-binding approach. They propose to apply both methods in three specific projects: (1) a study of passivation of surfaces during chemical vapor deposition, (2) measuring the relative stabilities of defects in crystal lattices and (3) examining the issues related to the stability and reactivity of silicon clusters. Pursuing these applications will require them to develop new methods for predicting infrared and Raman intensities and a new method for calculating surface properties within a first-principles approach. Results of this research will be of significant interest to the surface science community and those studying silicon-based materials.