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

罗格斯大学的Gabriel Kotliar和捷克物理研究所的Vaclav Janis联合进行了一个美国和捷克的研究项目，该项目结合了第一性原理密度泛函理论（DFT）方法的相关特征，以捕捉真实材料中由强电子相关性引起的动态波动。这项工作超越了弱耦合理论，以解决在中间和强耦合状态下系统的定量处理。将追求两个方向：1)发展先进的多体技术及其适用于研究材料特性的实际多波段模型；2)扩展DFT-LDA（局部密度近似）框架以纳入两体相关性。结果应该导致电子结构方法学的发展，以直接和系统的方式纳入相关性对材料物理和化学性质的影响。如果成功，这将对强相关材料的电子性质的定量理论产生强烈的影响，包括大量最近发现的材料，如氧化铜和锰矿石。该材料理论研究项目通过使美国和中欧的专家能够在共同感兴趣和能力强的领域结合互补的人才和共享研究资源，实现了推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.