Electronic Structure and Properties of Bulk Solids and Surfaces

将开展研究，以开发新的理论和计算技术以及软件，以确定块状固体、表面和界面的结构、电子和磁性。具体项目包括：(1)发展完全相对论矩偏振薄膜全电势线性化增广平面波法和软件，用于对表面和界面上的磁性、磁各向异性和磁光进行相对论研究；(2)利用(1)中发展的技术计算原子作用力的方法；(3)密度泛函耦合通道方程方法发展成为一种复杂的计算方法，可以有效地作为下一步用其他技术(包括量子蒙特卡罗方法)求解多体问题的起点。(3)的独特特征包括能够解决三维以上的能带问题，这在描述准晶体时可能是有用的。将在电子结构计算的基础上，继续研究体磁、表面磁和界面磁的磁性。将在开发计算技术方面开展更多工作，这将有助于有效和准确地计算这些性质。西北大学的团队是从事这类工作的国际领导者之一。

Research will be undertaken in order to develop new theoretical and computational techniques and software for determining the structural, electronic and magnetic properties of bulk solids, surfaces and interfaces. Specific projects include (1) the development of fully relativistic moment polarized thin film Full Potential Linearized Augmented Plane Wave method and software for carrying out relativistic studies of magnetism, magnetic anisotropy and magneto-optical studies on surfaces and interfaces; (2) methods for calculating forces acting on atoms using the techniques developed in (1); (3) the development of the density functional coupled channel equation approach into a sophisticated computational method which can be used efficiently as the starting point for the next steps in solving the many-body problem with other techniques (including the quantum Monte Carlo method). Unique features of (3) include the ability to solve the energy band problem in more than three-dimensions which may be useful in describing quasi-crystals. %%% Continued research will be done on the magnetic properties of bulk, surface and interfacial magnetism based on calculations of the electronic structure. Additional work will be done on the development of computational techniques which will facilitate the efficient and accurate calculations of these properties. The group at Northwestern is one of the international leaders doing this type of work.