Electronic Structure and Properties of Bulk Solids and Surfaces

理论研究将与新的 已经开发的理论/计算能力 用于研究电子结构和性质 局部密度泛函中的复杂固体和曲面 理论 我们的总能量全势能线性化增广 平面波（FLAPW）方法的薄膜和散装固体将 （一）研究结构、电子和 过渡金属和稀土金属的磁性 表面和（ii）电子结构的测定 和高温超导体的性质。 这些 后者的结果将被用作开发一个 激子超导性的定量理论 研究 （i）和（ii）中的工作将与（和 支持）一些国家正在开展的研究工作 的实验组。 此外，他们建议聘用 具有周期势的汉密尔顿算子的形式性质， 他们最近开发了一种实用的计算 方法（基于中的可变相位方法的重新表述） 库仑函数项）用于能带计算 用于散装固体和处理杂质，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.