Theoretical Solid State Physics

技术概述：该奖项支持凝聚态物理和计算材料科学的理论研究和教育。pi的项目涵盖了广泛的主题，包括半导体，金属，界面，超导，纳米管，磁性系统，分子结等领域。这些领域使用先前开发的和正在进行的基于量子理论的理论和计算技术的增强来解决。这些技术使对真实材料的精确计算成为可能。特别是，在密度泛函形式中应用从头算伪势方法和总能量技术来计算基态性质。利用基于GW近似的准粒子激发的自能方法和基于Bethe-Salpter方程的从头算两粒子格林函数方法研究了光激发的激发态（光谱）现象。其他研究采用变分和扩散蒙特卡罗方法、分子动力学模拟、介电函数方法、BCS理论和密度泛函微扰理论。过去的成功包括对性能的准确预测和新材料的存在以及电子结构的计算，这些都使带隙工程技术得以实现。目前的工作扩展了现有的，并增加了几个与理解和预测纳米管、富勒烯、石墨烯和其他纳米结构的性质有关的项目；半导体、金属和新材料的电子、结构和机械性能；纳米结构、缺陷和降维系统的光学性质通过分子结、原子线和其他纳米结构的电子传递；还有超导性，电子-声子相互作用，以及磁效应。这一努力的更广泛影响包括对与这一群体相关的研究生和博士后研究人员的专业培训。这项研究虽然是基础的，但它支持了先进材料的进一步发展，特别是那些与半导体技术和纳米科学相关的材料。非技术总结：该奖项支持凝聚态物理和计算材料科学的理论研究和教育。pi的项目涵盖了广泛的主题，包括高性能材料和纳米科学领域。该研究开发了基于量子理论的理论和计算技术，以实现精确计算，测量特性和预测可能在实验室中创建的材料的特性。这种技术具有很高的可靠性，因为计算是基于从物理学基本原理发展而来的理论。具体项目包括那些与理解和预测外来材料的性质有关的项目，如富勒烯和技术上重要的纳米结构和半导体技术。例如，这些特性包括光学特性、材料强度和电学特性。该项目非常适合研究生和研究生以上学位的研究人员参与，因此将有助于建立一支具有科学能力的劳动力队伍。

TECHNICAL SUMMARY:This award supports theoretical research and education in condensed matter physics and computational materials science. The PIs' projects cover a broad range of topics including the fields of semiconductors, metals, interfaces, superconductivity, nanotubes, magnetic systems, molecular junctions. These areas are addressed using previously developed and ongoing enhancements to theoretical and computational techniques based on quantum theory. These techniques enable accurate calculations for real materials. In particular, the ab initio pseudopotential method and total energy techniques are applied within the density functional formalism to compute ground-state properties. Excited-state (spectroscopic) phenomena are investigated using a self-energy approach based on the GW approximation for quasiparticle excitations and an ab initio two-particle Green's function method based on the Bethe-Salpter equation for optical excitations. Other studies employ variational and diffusion Monte Carlo approaches, molecular dynamics simulations, dielectric function methods, BCS theory, and density functional perturbation theory. Past successes include accurate predictions of properties and the existence of new materials and electronic structure calculations which allow band gap engineering approaches for technology. The present effort extends existing and adds several projects relate to understanding and predicting the properties of nanotubes, fullerenes, graphene, and other nanostructures; electronic, structural and mechanical properties of semiconductors, metals and novel materials; optical properties of nanostructures, defects and reduced-dimensional systems; electron transport through molecular junctions, atomic wires, and other nanostructures; and superconductivity, electron-phonon interactions, and magnetic effects. The broader impact of the effort includes the professional training of graduate students and post doctoral researchers associated with this group. The research, though basic, supports further development of advanced materials, especially those relevant to semiconductor technology and nanoscience.NON-TECHNICAL SUMMARY:This award supports theoretical research and education in condensed matter physics and computational materials science. The PIs' projects cover a broad range of topics including the fields of high performance materials and nanoscience. The research develops theoretical and computational techniques based on quantum theory to enable accurate calculations measured properties and the prediction of characteristics of materials that may yet be created in the laboratory. Such techniques have high reliability because the computations are based on theory developed from basic principles of physics. Specific projects include those related to understanding and predicting the properties of exotic materials such as fullerenes and technologically important nanostructures and semiconductor technology. Such properties include optical characteristics, material strength, and electrical properties, for example. The project is well suited to involve graduate students and researchers just beyond their graduate degrees, and so will contribute to a scientifically capable workforce.