Advances in Theoretical Methodologies in Surface and Materials Science

这个合作项目是关于材料和表面科学现象的研究和描述的现代理论方法和方法的回顾、发展和进步。特别关注的是基于第一性原理的方案，将精确的电子结构计算与更多的现象学，分析或统计力学方案相结合，以描述长时间和长度尺度，和/或包括热力学效应。这些理论将应用于一系列表面和界面现象，例如，化学反应，量子点，晶体生长，以及固体中的缺陷，以展示这些方法的力量。

This collaborative project is concerned with the review, development, and advancement of modern theoretical methodologies and approaches for the study and description of phenomena in materials and surface science. The particular focus is on first-principles-based schemes which combine accurate electronic structure calculations with more phenomenological, analytical, or statistical mechanical schemes in order to describe long time and length scales, and/or to include thermodynamic effects. The theories will be applied to a range of surface and interface phenomenon, e.g., chemical reactions, quantum dots, crystal growth, as well as defects in solids, to demonstrate the power of such methods.