Theory of Density Functionals and Pseudopotentials and Their Application to Large Condensed Matter Systems

密度泛函和赝势理论及其在大型凝聚态系统中的应用

• 批准号: 9313645
• 负责人: Leonard Kleinman
• 金额: $ 29.6万
• 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: 1993
• 资助国家: 美国
• 起止时间: 1993-12-15 至 1997-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9313645&HistoricalAwards=false
• 关键词: Theory; Density; Functionals; Pseudopotentials; Their

9313645 Kleinman This proposal concerns a numerical and methodological first principles approach to the calculation of the electronic structure of large unit-cell systems both at zero and finite temperature with a view to finding heats of formation, surface energies, surface magnetism, elastic constants and so on. Specific systems for study include 1) Boron carbides 2) Ge-GaAs interfaces 3) Rh(001) surfaces 4) NaK alloys and 5) Gd(001) surfaces. Work also continues with the development of better pseudopotentials and better density functionals for exchange and correlation - with a specific view to improving descriptions of f-electron states. %%% The work described here is at the cutting edge of the general area of calculating materials propoerties from a first-principles atomistic approach. Metallic and semiconducting systems will be studied as well as the more problematic heavy-metals. The proposal concerns not only sophisticated "number crunching" to get at specific properties of interest such as surface magnetism, melting points of alloys, elastic constants etc., but also the basics of how to do ever more reliable and yet faster calculations. This work is in the top league of computational materials science in this country. ***

该建议涉及在零温度和有限温度下计算大晶胞系统的电子结构的数值和方法学的第一原理方法，目的是找到生成热、表面能、表面磁性，具体研究体系包括：1）碳化硼; 2）Ge-GaAs界面; 3）Rh（001）表面; 4）NaK合金; 5）Gd（001）表面。工作还继续与更好的赝势和更好的交换和相关的密度泛函的发展-以改善f-电子状态的描述的具体视图。 这里描述的工作是从第一原理原子方法计算材料性质的一般领域的前沿。将研究金属和半导体系统以及更有问题的重金属。该提案不仅涉及复杂的“数字运算”，以获得感兴趣的特定属性，如表面磁性，合金熔点，弹性常数等，也是如何进行更可靠、更快速计算的基础。这项工作是在计算材料科学在这个国家的顶级联赛。 ***