Theoretical Solid State Physics

本基金支持凝聚态物理和材料科学领域的长期、基础广泛的研究项目。研究领域包括半导体、金属、表面和界面、缺陷、超导、压力下材料、团簇、富勒烯基材料、纳米管、共轭聚合物和固体中的多电子效应。主要目标是利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，与实验家密切合作，研究和建议生产新颖有用的材料，发展新的理论方法，并预测固体的电子和结构特性。在这个研究项目中，许多基于量子理论的新技术被开发出来，以实现对真实材料的精确计算。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。采用基于GW近似的第一性原理自能方法研究了准粒子激发的激发态（光谱）现象，并采用基于Bethe-Saltpeter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。其他研究依赖于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。建议的项目包括理解和预测纳米管和纳米晶体的性质；硬材料及机械性能；半导体、异质结和压力下材料；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；固体中的准粒子激发、寿命和电子相关性；量子计算和计算机的勒索访问设备。该研究项目在支持研究生和博士后方面有着悠久的历史。由于研究生和博士后在这些项目中的广泛参与，专业知识和知识在国内和国际上转移。该基金支持凝聚态物理和材料科学领域的长期、基础广泛的研究项目。研究领域包括半导体、金属、表面和界面、缺陷、超导、压力下材料、团簇、富勒烯基材料、纳米管、共轭聚合物和固体中的多电子效应。主要目标是利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，与实验家密切合作，研究和建议生产新颖有用的材料，发展新的理论方法，并预测固体的电子和结构特性。该研究项目在支持研究生和博士后方面有着悠久的历史。由于研究生和博士后在这些项目中的广泛参与，专业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.***