Theoretical Solid State Physics

这笔资金支持凝聚态物理和材料科学方面的一项长期、广泛的研究计划。研究领域包括半导体、金属、表面和界面、缺陷、超导、受压材料、团簇、富勒烯材料、纳米管、共轭聚合物和固体中的多电子效应。主要目的是用量子理论来解释和预测材料的性质。重点是使用现实的模型，与实验者的密切合作，为生产新的和有用的材料进行调查和提出建议，发展新的理论方法，以及与固体的电子和结构性质有关的预测。在这个研究项目中，开发了许多基于量子理论的新技术，以实现对真实材料的准确计算。特别地，在密度泛函形式中应用从头算赝势方法和总能量技术来计算基态性质。用基于准粒子激发的GW近似的第一性原理自能方法和基于Bethe-saltpeter方程的从头算双粒子格林函数方法研究了激发态(光谱)现象。其他研究包括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、密度泛函微扰理论和标准多体理论的扩展。提出的项目包括了解和预测纳米管和纳米晶体的性质；硬材料和机械性质；半导体、异质结和压力下的材料；固体和液体中的核磁共振化学位移；固体、缺陷和聚合物的电子-空穴相互作用和光学性质；准粒子激发、寿命和固体中的电子关联；以及计算机的量子计算和赎金访问设备。该研究计划在支持研究生和博士后方面有很强的历史。由于研究生和博士后对这些项目的广泛参与，专业知识和知识被转移到国内和国际上。%这笔赠款支持凝聚态物理和材料科学方面的长期、广泛的研究计划。研究领域包括半导体、金属、表面和界面、缺陷、超导、受压材料、团簇、富勒烯材料、纳米管、共轭聚合物和固体中的多电子效应。主要目的是用量子理论来解释和预测材料的性质。重点是使用现实的模型，与实验者的密切合作，为产生新的和有用的材料而进行的调查和建议，新的理论方法的发展，以及与固体的电子和结构性质有关的预测。该研究计划有很强的支持研究生和博士后助理的历史。由于研究生和博士后同事对这些项目的广泛参与，专门知识和知识在国内和国际上转移。

0087088CohenThis grant supports a long-range, broad-based research program in condensed matter physics and materials science. The research covers the fields of semiconductors, metals, surfaces and interfaces, defects, superconductivity, materials under pressure, clusters, fullerene-based materials, nanotubes, conjugated polymers, and many-electron effects in solids. The major objective is to use quantum theory to explain and predict the properties of materials. Emphasis is placed on using realistic models, close collaborations with experimentalists, investigations and suggestions for producing novel and useful materials, development of new theoretical approaches, and predictions related to electronic and structural properties of solids. Many new techniques based on quantum theory were developed in this research program to 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 first-principles 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-Saltpeter equation for optical excitations. Other studies rely on variational and diffusion Monte Carlo approaches, molecular dynamics simulations, dielectric function methods, BCS theory, density functional perturbation theory, and extensions of standard many-body theory.Proposed projects include understanding and predicting properties of nanotubes and nanocrystals; hard materials and mechanical properties; semiconductors, heterojunctions, and materials under pressure; NMR chemical shifts in solids and liquids; electron-hole interaction and optical properties of solids, defects, and polymers; quasiparticle excitations, lifetimes, and electron correlations in solids; and quantum computing and ransom access devices for computers.The research program has a strong history of supporting graduate students and postdoctoral associates. Because of this extensive involvement of graduate students and postdoctoral associates in these projects, expertise and knowledge are transferred nationally and internationally.%%%This grant supports a long-range, broad-based research program in condensed matter physics and materials science. The research covers the fields of semiconductors, metals, surfaces and interfaces, defects, superconductivity, materials under pressure, clusters, fullerene-based materials, nanotubes, conjugated polymers, and many-electron effects in solids. The major objective is to use quantum theory to explain and predict the properties of materials. Emphasis is placed on using realistic models, close collaborations with experimentalists, investigations and suggestions for producing novel and useful materials, development of new theoretical approaches, and predictions related to electronic and structural properties of solids.The research program has a strong history of supporting graduate students and postdoctoral associates. Because of this extensive involvement of graduate students and postdoctoral associates in these projects, expertise and knowledge are transferred nationally and internationally.***