Advances in Theoretical Methodologies in Surface and Materials Science

点击翻译按钮获取中文摘要

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.