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

INT 9907893 Kotliar罗格斯大学的Gabriel Kotliar和捷克物理研究所的Vaclav Janis进行的这项美国-捷克研究项目结合了从第一原理密度泛函理论(DFT)方法中提取的相关特征，以捕捉真实材料中强电子关联引起的动态波动。这一努力超越了弱耦合理论，以解决中等耦合和强耦合区域中系统的定量处理。两个方向将被追求：1)先进的多体技术的发展及其对用于材料性质研究的现实多波段模型的适应；以及2)DFT-LDA(局部密度近似)框架的扩展，以纳入两体关联。结果应导致制定一种电子结构方法，以直接和系统的方式将相互关系对材料物理和化学性质的影响纳入其中。如果成功，这将对强关联材料的电子性质的定量理论产生重大影响，包括大量最近发现的材料，如铜氧化物和锰氧化物。该材料理论研究项目通过使美国和中欧的专家能够在相互感兴趣和能力很强的领域结合互补的人才和共享研究资源，实现了促进科学知识的计划目标。

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.