First Principles Simulations of Surfaces and Defects of Materials

小行星9706575 该补助金将支持计算技术及其在各种材料系统中的应用研究。 计算工具是基于第一原理技术集成算法建立在文献中的各种创新。 它们基于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修改版本，该方法在保留全电子计算的重要物理效应的同时，结合了赝势方法的数值效率。 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）表面结构弛豫的研究; 2两个相互作用的表面的研究，以实现隧道和力显微镜的理想化模型; 3氟化钙和相关材料中的静态和动态点缺陷的研究，这些缺陷影响了它们作为辐射探测器和光学窗口的使用; 4还有一个长期项目，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应用于材料物理学中各种问题的研究。 代码开发将通过随时可用而使所有研究人员受益。 计算研究将集中在与固体中缺陷的电子和结构性质以及表面性质有关的问题上。 ***

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. ***