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

这一建议涉及在零温度和有限温度下计算大型单胞系统电子结构的数值和方法学第一性原理方法，以期找到生成热、表面能、表面磁性、弹性常数等。具体的研究体系包括：1)硼碳化物2)Ge-GaAs界面3)Rh（001）表面4)NaK合金和5)Gd（001）表面。工作还在继续发展更好的赝势和更好的密度泛函，用于交换和相关-具体的观点是改进f电子态的描述。这里描述的工作处于从第一性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”，以获得诸如表面磁性、合金熔点、弹性常数等感兴趣的特定属性，而且还涉及如何进行更可靠、更快的计算的基础。这项工作在我国的计算材料科学领域处于顶尖水平。＊＊＊

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. ***