Theoretical Solid State Physics

这项工作在理论凝聚态物理和材料 研究将涵盖半导体，过渡 金属，表面，化学吸附系统，固-固界面 以及超晶格、缺陷、电子结构的新颖性 材料，高压材料，高Tc 超导体和固体中的多体效应。 主要 目的是解释和预测真实的 从第一性原理出发，在微观层面上研究材料。 几种不同的方法被采用，这取决于 正在调查的系统和属性。 结构和 用从头算方法得到了成键性质 赝势密度泛函：激发态 使用多体绿色函数计算属性 方法;强关联的基态性质;量子化学 电子系统的计算使用量子蒙特卡罗 approach. 一个主机的固态性能获得与 这些方法。 其中包括：结构信息，相位 稳定性，准粒子能量，光学和光电发射 光谱，态密度，电荷密度分布，表面 和界面特性，声子色散关系， 电子-声子和声子-声子相互作用参数， 磁性，超导转变温度，和 各种各样的固态现象。 一些具体的新 方向规划在陶瓷领域，分层和硬 材料、准粒子能量和激发光谱 固体，表面和界面，团簇，量子蒙特卡罗 计算固态特性和总介电常数 功能协调发展的

This work in theoretical condensed matter physics and materials research will cover the fields of semiconductors, transition metals, surfaces, chemisorption systems, solid-solid interfaces and superlattices, defects, electronic structure of novel materials, materials under high pressures, high Tc superconductors, and many-body effects in solids. The major objective is to explain and predict the properties of real materials at the microscopic level from first principles. Several different approaches are employed depending on the systems and properties under investigation. Structural and bonding properties are obtained using the ab initio pseudopotential density functional formalism: excited-state properties are calculated using a many-body Green's function approach; groundstate properties of strongly correlated electronic systems are calculated using a quantum Monte Carlo approach. A host of solid state properties are obtained with these methods. Among these are: structural information, phase stability, quasiparticle energies, optical and photoemission spectra, density of states, charge density distributions, surface and interface characteristics, phonon dispersion relations, electron-phonon and phonon-phonon interaction parameters, magnetic properties, superconducting transition temperatures, and a variety of other solid state phenomena. Some specific new directions are planned in the areas of ceramics, layered and hard materials, quasiparticle energies and excitation spectra of solids, surfaces and interfaces, clusters, quantum Monte Carlo calculations of solid state properties, and total dielectric functions.