First Principles Simulations of Surfaces and Defects of Materials

这项资助将支持计算技术及其在各种材料系统中的应用研究。计算工具基于第一性原理技术，将文献中建立的算法与各种创新相结合。它们是基于Car-Parinello技术。该算法的密度泛函部分使用了由Blochl引入的投影增强波方法的改进版本，该方法结合了伪势方法的数值效率，同时保留了全电子计算的重要物理效应。完成的代码将与其他研究人员共享。模拟将包括：立方碳化硅（001）表面的结构弛豫研究；从隧道和力显微镜的理想模型看两个相互作用表面的研究影响氟化钙及相关材料用作辐射探测器和光学窗的静态和动态点缺陷研究还有一个长期项目是研究水与金属表面的相互作用。该奖项将支持计算机代码开发及其在材料物理各种问题上的应用研究。代码的开发将使所有的研究人员都能随时获得。计算研究将集中在与固体缺陷的电子和结构特性以及表面特性有关的问题上。＊＊＊

9706575 Holzwarth This grant will support research on computational techniques and their application to various materials systems. The computational tools are based on first principles techniques integrating algorithms established in the literature with various innovations. They are based on the Car-Parinello technique. The density functional portion of the algorithm uses a modified version of the projector augmented-wave method, introduced by Blochl, which incorporates the numerical efficiency of the pseudopotential approach while retaining the important physical effects of an all-electron calculation. The completed code will be shared with other researchers. The simulations will include: a study of structural relaxation in the (001) surface of cubic SiC; a study of two interacting surfaces with a view toward an idealized model of tunneling and force microscopes; a study of static and dynamic point defects in calcium fluoride and related materials which affect their use as radiation detectors and optical windows; and, a longer term project to study the interaction of water with metal surfaces. %%% The award will support research on both computer code development and its application to various problems in materials physics. The code development will benefit all researchers by being made readily available. The computational research will focus on problems having to do with electronic and structural properties of defects in solids and on the properties of surfaces. ***