Theory of Density Functionals and Pseudopotentials and their Application to Condensed Matter Systems

9614040 Kleinman该补助金支持各种凝聚态系统的理论工作，包括改进的分析近似以及更好的计算技术。 正在调查的物理现象包括：Mg晶格参数的压力，裂纹扩展的功能，在硅中施加应变的内部力量和电子能级的几乎第一原理计算的铁-对位-铁磁性三明治使用一个高效的赝势过渡金属早期开发的PI。 最后，还有一个项目是利用复杂的电子结构计算来研究薄膜和表面的磁性。 这位资深PI的研究长期以来一直致力于改进电子结构计算的概念和计算基础。 在目前的资助下，该计划继续特别强调磁性和金属失效机制的细节。 所有这些项目都涉及最先进的技术，并试图消除目前理论和实验之间的分歧。如何理解裂纹在金属中传播时的终端速度？ 什么时候是一个过渡金属的薄膜，这是磁性的散装，保持磁性时，放在上面的贵金属作为薄膜？ ***

9614040 Kleinman This grant supports theoretical work on a variety of condensed matter systems incorporating both improved analytical approximations as well better computational techniques. The physical phenomena under investigation include: response of Mg lattice parameters to pressure, crack propagation as a function of applied strain in Si using an almost first-principle calculation of internal forces and electronic energy levels in a ferro-para-ferro magnetic sandwich using a highly effective pseudopotential for transition metals developed earlier by the PI. Finally there is a project to study magnetism in thin films and at a surface using sophisticated electronic structure calculations. %%% The research of this senior PI has been for a long time geared towards improving both the conceptual and computational foundations of electronic structure calculations. In the current grant the program continues with special emphasis on magnetism and on the details of failure mechanisms in metals. All of these projects involve state of the art techniques and attempt to remove the current disagreements between theory and experiments. How does one understand the terminal velocity of a crack as it propagates through a metal? When is a thin film of a transition metal, which is magnetic in bulk, remains magnetic when put on top of a noble metal as a film? ***