Electronic Structure and Properties of Bulk Solids and Surfaces

理论研究将使用新的理论/计算能力进行，这些能力已被开发用于在局部密度泛函理论中研究复杂固体和表面的电子结构和特性。我们的薄膜和块状固体的总能量全势线性化增强平面波（FLAPW）方法将应用于(i)过渡金属和稀土金属表面的结构、电子和磁性的研究以及（ii）高温超导体的电子结构和性质的确定。这些结果将作为发展激子超导定量理论的起点。第(i)和（ii）项的研究将与若干实验组正在进行的研究工作合作（并得到它们的支持）。此外，他们建议利用他们最近获得的具有周期势的哈密顿量的形式性质来开发一种实用的计算方法（基于以库仑函数为基础的变相方法的重新表述），用于块状固体的能带计算和处理杂质，表面和声子。

Theoretical studies will be performed with new theoretical/computational capabilities which have been developed for investigating the electronic structure and properties of complex solids and surfaces within local density functional theory. Our total energy full potential linearized augmented plane wave (FLAPW) approach for thin films and bulk solids will be applied to (i) the study of the structural, electronic and magnetic properties of transition metal and rare-earth metal surfaces and (ii) the determination of the electronic structure and properties of the high temperature superconductors. These latter results will be used as a starting point for developing a quantitative theory of excitonic superconductivity. The studies in (i) and (ii) will be undertaken in collaboration with (and support of) the research efforts being carried out by a number of experimental groups. In addition, they propose to employ the formal properties of a Hamiltonian with periodic potential which they have recently obtained to develop a practical computational method (based on a reformulation of the variable phase method in terms of the Coulomb functions) to be used in band calculations for bulk solids and to treat impurities, surface and phonons.