Development of Computer Algorithms for Density Functional Theory Simulations and Applications to Crystal Growth

密度泛函理论模拟计算机算法的开发及其在晶体生长中的应用

• 批准号: 9710995
• 负责人: Hannes Jonsson
• 金额: $ 28.72万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-12-01 至 2000-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9710995&HistoricalAwards=false
• 关键词: Development; Computer; Algorithms; Density; Functional

Hannes Jonsson is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the development of computer algorithms for density functional theory simulations and applications to semiconductor crystal growth. Jonsson will parallelize his own methods for finding minimum energy paths and transition state activation barriers. He will also investigate free energy barriers which include anharmonicity, and algorithms which scale linearly with system size. His applications will focus on interpretation of current imaging experiments by calculating adatom diffusion rates and surface cluster formation rates for industrially relevant systems such as silicon and silicon carbide surfaces, germanium-silicon interfaces, and silicon dioxide overlayers. Modern density functional theoretical methods will be developed and used to study a variety of surface growth mechanisms of technological importance. In particular these methods will be extended to enable the study of larger, more complex models of materials on new and emerging massively parallel computers. The methods involve the sophisticated evaluation of accurate energetics for a number of complex atomic-scale processes on semiconductor surfaces.

Hannes Jonsson 得到理论和计算化学项目的资助，继续研究密度泛函理论模拟的计算机算法开发以及半导体晶体生长的应用。 琼森将并行化他自己的方法来寻找最小能量路径和过渡态激活势垒。 他还将研究包括非谐性在内的自由能垒，以及随系统规模线性扩展的算法。 他的应用将侧重于通过计算工业相关系统（例如硅和碳化硅表面、锗硅界面和二氧化硅覆盖层）的吸附原子扩散速率和表面簇形成速率来解释当前成像实验。 现代密度泛函理论方法将被开发并用于研究具有技术重要性的各种表面生长机制。 特别是，这些方法将得到扩展，以便能够在新兴的大规模并行计算机上研究更大、更复杂的材料模型。 这些方法涉及对半导体表面上许多复杂原子级过程的精确能量学进行复杂的评估。