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

INT 9907893 Kotliar美国-罗格斯大学的Gabriel Kotliar和捷克物理研究所的Vaclav Janis之间的捷克研究项目结合了从第一性原理密度泛函理论（DFT）方法中提取的相关特征，以捕获真实的材料中强电子相关引起的动态波动。这一努力超越了弱耦合理论，以解决在中间和强耦合制度的系统的定量治疗。 将追求两个方向：1）先进的多体技术的发展和适应现实的多带模型的材料性能的研究和2）DFT-LDA（局域密度近似）框架的扩展，以纳入两体相关。 结果应导致电子结构方法的发展，采用直接和系统的方式，材料的物理和化学性质的相关性的影响。 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联合收割机互补人才并在相互感兴趣和能力强的领域共享研究资源，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.