Advances in Theoretical Methodologies in Surface and Materials Science

表面与材料科学理论方法的进展

• 批准号: LX0454148
• 负责人: Prof Catherine Stampfl
• 金额: $ 3.55万
• 依托单位: The University of Sydney
• 依托单位国家: 澳大利亚
• 项目类别: Linkage - International
• 财政年份: 2004
• 资助国家: 澳大利亚
• 起止时间: 2004-10-01 至 2007-09-30
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/LX0454148
• 关键词: Advances; Theoretical; Methodologies; Surface; Materials

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.

这个协作项目涉及现代理论方法论的综述，发展和进步，用于研究和描述材料和表面科学中现象的描述。特别的重点是将精确的电子结构计算与更多现象学，分析或统计机械方案相结合的基于第一原理的方案，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，晶体生长以及固体缺陷，以证明这种方法的力量。