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Ab initio determination of model Hamiltonian parameters for stronglycorrelated materials is a key issue in applying many-particle theoretical toolsto real narrow-band materials. We propose a self-contained calculation schemeto construct, with an ab initio approach, and solve such a Hamiltonian. Thescheme uses a Wannier-function-basis set, with the Coulomb interactionparameter U obtained specifically for these Wannier functions via constrainedDensity functional theory (DFT) calculations. The Hamiltonian is solved byDynamical Mean-Field Theory (DMFT) with the effective impurity problem treatedby the Quantum Monte Carlo (QMC) method. Our scheme is based on thepseudopotential plane-wave method, which makes it suitable for developmentsaddressing the challenging problem of crystal structural relaxations andtransformations due to correlation effects. We have applied our scheme to the"charge transfer insulator" material nickel oxide and demonstrate a goodagreement with the experimental photoemission spectra.

Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials