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.

该合作项目涉及材料和表面科学现象研究和描述的现代理论方法和方法的审查，开发和进步。特别关注的是基于第一原理的计划，联合收割机结合更现象学，分析，或统计力学计划，以描述长时间和长度尺度，和/或包括热力学效应的准确的电子结构计算。 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，以证明这些方法的力量。