Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

Abstract

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme we construct an effective model for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective model can afterwards be solved by accurate many-body solvers. We improve this "multi-scale ab initio scheme for correlated electrons" (MACE) primarily in two directions: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained GW scheme. (2) The frequency dependence of the interaction emerging from the partial trace summation is taken into account as a renormalization to the low-energy dispersion. The scheme is successfully tested on the example of SrVO3. Our work opens unexplored ways to understanding the electronic structure of strongly correlated systems beyond current DFT methods.

20 pages, 17 figures

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