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

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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.