Doping of correlated oxides: Electronic structure and electron-lattice effects

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Strongly correlated systems hold the promise to provide the basis for devices in which not only charge but also spin and orbital degrees of freedom can be controlled. The realistic description of many-body effects is, however, still one of the grand-challenges of modern condensedmatter physics: The combination of ab-initio methods based on density-functional theory and the many-body dynamical mean-field theory (the LDA+DMFT method) has in principle the ability of describing strongly correlated materials. In practice, calculations are limited to simple models with few orbitals and an approximate local Coulomb vertex. The work proposed in this project will take crucial steps towards the accurate and effective simulation of the properties of strongly correlated materials: (i) optimization of the construction of realistic Hamiltonians (many-body basis set and screened Coulomb vertex); (ii) development of a general (massively parallel) LDA+DMFT framework with multiple quantum Monte Carlo solvers to deal with complex many-body Hamiltonians, including the realistic description of multiplet effects; (iii) systematic study of series of representative materials (transition-metal oxides and organics), with the ultimate goal of establishing a standard set of benchmark correlated systems.