Eur. Phys. J. B 65, 91-98 (2008)
https://doi.org/10.1140/epjb/e2008-00326-3

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

¹ Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620219 Yekaterinburg GSP-170, Russia
² Ural State Technical University-UPI, 620002 Yekaterinburg, Russia
³ Abdus Salam International Center for Theoretical Physics, Strada Costiera 11, 34014 Trieste, Italy
⁴ DEMOCRITOS National Simulation Center, INFM-CNR, Trieste, Italy

Corresponding author: ^a dkorotin@gmail.com

Received: 3 June 2008
Revised: 9 July 2008
Published online: 20 August 2008

Abstract

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct, with an ab initio approach, and solve such a Hamiltonian. The scheme uses a Wannier-function-basis set, with the Coulomb interaction parameter U obtained specifically for these Wannier functions via constrained Density functional theory (DFT) calculations. The Hamiltonian is solved by Dynamical Mean-Field Theory (DMFT) with the effective impurity problem treated by the Quantum Monte Carlo (QMC) method. Our scheme is based on the pseudopotential plane-wave method, which makes it suitable for developments addressing the challenging problem of crystal structural relaxations and transformations due to correlation effects. We have applied our scheme to the “charge transfer insulator” material nickel oxide and demonstrate a good agreement with the experimental photoemission spectra.