Theoretical Solid State Physics

将开展理论凝聚态物理研究和材料研究，涵盖半导体、过渡金属、表面和界面、超晶格、缺陷、超导电性、受压材料、团簇和固体中的多体效应等领域。主要目的是从第一性原理解释和预测微观层面上的真实材料的性质。采用了几种不同的方法。结构和成键性质用从头算赝势密度泛函方法得到，激发态性质用准粒子自能方法计算，相关电子系统的基态性质用量子蒙特卡罗方法研究。用这些方法得到了一系列的固态性质。其中包括：结构信息，相稳定性，光学和光电子能谱，电荷密度分布，表面和界面特征，振动和机械性质，电子-声子相互作用参数，磁性，超导转变温度，以及各种其他固体现象。计划在高压下具有新结构的固体、超硬材料、固体中的激发光谱、二维和三维系统中的电子关联、常规、高温和“桶球”固体中的超导电性、金属和半导体团簇、兆巴压力下的固体氢以及半导体表面、界面和超晶格等领域规划一些具体的新方向。一个广泛的理论和计算程序将研究在各种条件和不同状态下与材料和凝聚态系统相关的电子结构和性质。该小组是该材料研究领域的世界领先者之一。

Research will be conducted in theoretical condensed matter physics and materials research covering the fields of semiconductors, transition metals, surfaces and interfaces, superlattices, defects, superconductivity, materials under pressures, clusters 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. Structural and bonding properties are obtained using ab initio pseudopotential density functional formalism; excited-state properties are calculated using a quasiparticle self-energy approach; ground state properties of correlated electronic systems are studied using a quantum Monte Carlo approach. A host of solid state properties are obtained with these methods. Among these are: structural information, phase stability, optical and photoemission spectra, charge density distributions, surface and interface characteristics, vibrational and mechanical properties, electron- phonon interaction parameters, magnetic properties, superconducting transition temperature, and a variety of other solid state phenomena. Some specific new directions are planned in the areas of solids with novel structures at high pressures, superhard materials, excitation spectra in solids, electron correlations in two-and three-dimensional systems, superconductivity in conventional, high temperature and "buckeyball" solids, metal and semiconductor clusters, solid hydrogen at megabar pressures, and semiconductor surfaces, interfaces and superlattices. %%% A broad theoretical and computational program will study the electronic structure and properties associated with materials and condensed matter systems under a variety of conditions and in different states. This group is one of the world leaders in this area of materials research.