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|Title:||Construction and Solution of a Wannier-Functions Based Hamiltonian in the Pseudopotential Plane-Wave Framework for Strongly Correlated Materials|
Kozhevnikov, A. V.
Skornyakov, S. L.
Anisimov, V. I.
|Publisher:||Springer Science and Business Media LLC|
|Citation:||Construction and Solution of a Wannier-Functions Based Hamiltonian in the Pseudopotential Plane-Wave Framework for Strongly Correlated Materials / Dm. Korotin, A. V. Kozhevnikov, S. L. Skornyakov et al. — DOI 10.1016/j.sna.2016.06.020 // European Physical Journal B. — 2008. — Vol. 65. — Iss. 1. — P. 91-98.|
|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 selfcontained 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 theseWannier 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. © 2008 Springer.|
|Keywords:||AB INITIO APPROACH|
DENSITY FUNCTIONAL THEORY CALCULATIONS
DYNAMICAL MEAN-FIELD THEORY
PSEUDO-POTENTIAL PLANE WAVE METHODS
QUANTUM MONTE CARLO METHODS
MEAN FIELD THEORY
PROBABILITY DENSITY FUNCTION
DENSITY FUNCTIONAL THEORY
|metadata.dc.description.sponsorship:||This work was supported by the Russian Foundation for Basic Research under the grant RFFI 07-02-00041. We are grateful to Jan Kunes and Dieter Vollhardt for helpful discussions and for supplying the QMC-DMFT computer code. We also acknowledge support for this work by the Light Source Theory Network, LighTnet, of the EU.|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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