Ab Initio Calculations for Solids and Liquids

固体和液体的从头计算

• 批准号: 9015222
• 负责人: Leonard Kleinman
• 金额: $ 21万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-10-15 至 1994-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9015222&HistoricalAwards=false
• 关键词: Ab; Initio; Calculations; Solids; Liquids

Recently developed analytical and computational methods will be utilized to calculate the equilibrium atomic positions, charge densities, total energies and the electronic structure of systems with very large unit cells. Specific applications will include boron and its compounds which are of scientific interest because of their unique icosahedrally based crystal structures and of technological interest because of their hardness, lightness, and thermoelectric properties. A second large unit cell system to be investigated will be II-VI/III-V semiconductor superlattices. Work will also be undertaken to speed up ab initio molecular dynamics calculations.

最近发展的分析和计算方法将用于计算平衡原子位置、电荷密度、总能量和具有非常大的单位电池的系统的电子结构。具体应用将包括硼及其化合物，这些化合物因其独特的二十面体晶体结构而引起科学兴趣，因其硬度、重量轻和热电性而引起技术兴趣。要研究的第二个大型单晶系统将是II-VI/III-V半导体超晶格。还将开展加快从头算分子动力学计算的工作。