U.S.-Czech Materials Research on Many-Body Correlations in Calculations of Realistic Electronic Structure of Solids

美国-捷克材料研究在实际固体电子结构计算中的多体相关性

• 批准号: 9907893
• 负责人: Gabriel Kotliar
• 金额: $ 3.76万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-09-15 至 2003-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9907893&HistoricalAwards=false
• 关键词: U.S.; Czech; Materials; Research; Many

INT 9907893KotliarThis U.S.-Czech research project between Gabriel Kotliar of Rutgers University and Vaclav Janis of the Czech Institute for Physics combines pertinent features drawn from first-principles density-functional theory (DFT) approaches to capture the dynamical fluctuations caused by strong electron correlations in real materials. This effort goes beyond weak-coupling theories to address the quantitative treatment of systems in the intermediate and strong-coupling regimes. Two directions will be pursued: 1) the development of advanced many-body techniques and their adaptation for realistic multi-band models for study of materials properties and 2) extensions of the DFT-LDA (local density approximation) framework to incorporate two-body correlations. Results should lead to development of an electronic structure methodology that incorporates in a direct and systematic way the effects of correlations on the physical and chemical properties of materials. If successful, this would have a strong impact on quantitative theory of the electronic properties of strongly correlated materials, including a large number of recently discovered materials such as copper oxides and the manganites. This materials theory research project fulfills the program objective of advancing scientific knowledge by enabling experts in the United States and Central Europe to combine complementary talents and share research resources in areas of strong mutual interest and competence.

INT 9907893Kotliarthis Us-Czech研究项目之间的Rutgers University Gabriel Kotliar与捷克物理研究所的Vaclav Janis之间的INT 9907893与捷克物理研究所的Vaclav Janis之间的研究项目结合了相关特征，这些特征是由第一原理密度功能理论（DFT）捕获的方法，以捕获真正的动态波动。材料。这项工作超出了弱耦合理论，可以解决中间和强耦合方案中系统的定量处理。 将提出两个方向：1）开发高级多体技术及其对材料特性研究的现实多波段模型的适应性； 2）DFT-LDA（局部密度近似）的扩展，以结合两体的框架相关性。 结果应导致电子结构方法的发展，该方法将相关性对材料物理和化学特性的影响纳入直接和系统的方式。 如果成功的话，这将对密切相关材料的电子特性的定量理论产生强烈的影响，包括大量最近发现的材料，例如铜氧化物和锰矿。该材料理论研究项目实现了通过使美国和中欧的专家结合互补才能并在浓厚的共同利益和能力领域共享研究资源来促进科学知识的计划目标。