Model-mapped RPA for determining the effective Coulomb interaction

Abstract

We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is determined based on the random phase approximation (RPA). In contrast to previous methods such as projected RPA or constrained RPA, the new method takes into account the long-range part of the polarization effect when determining the interaction in the model. After we discuss problems in previous RPA methods, we will give the formulation of the new method, and show how it works for the single-band Hubbard model of HgBa${}_2$CuO${}_4$.

6 pages

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• Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO${}_2$ and TiO${}_2$