Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/112149
Title: Construction and Solution of a Wannier-Functions Based Hamiltonian in the Pseudopotential Plane-Wave Framework for Strongly Correlated Materials
Authors: Korotin, Dm.
Kozhevnikov, A. V.
Skornyakov, S. L.
Leonov, I.
Binggeli, N.
Anisimov, V. I.
Trimarchi, G.
Issue Date: 2008
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
AB-INITIO
BASIS SETS
CALCULATION SCHEME
CHALLENGING PROBLEM
CHARGE-TRANSFER INSULATORS
CORRELATED MATERIALS
CORRELATION EFFECTS
DENSITY FUNCTIONAL THEORY CALCULATIONS
DYNAMICAL MEAN-FIELD THEORY
HAMILTONIAN
HAMILTONIAN PARAMETERS
INTERACTION PARAMETERS
NARROW BANDS
PHOTOEMISSION SPECTRUM
PLANE WAVES
PSEUDO POTENTIALS
PSEUDO-POTENTIAL PLANE WAVE METHODS
QUANTUM MONTE CARLO METHODS
WANNIER
WANNIER FUNCTIONS
CHARGE TRANSFER
CRYSTAL IMPURITIES
EMISSION SPECTROSCOPY
HAMILTONIANS
ION EXCHANGE
MEAN FIELD THEORY
NICKEL
NICKEL OXIDE
PROBABILITY DENSITY FUNCTION
DENSITY FUNCTIONAL THEORY
URI: http://hdl.handle.net/10995/112149
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 52949116435
ISSN: 1434-6028
DOI: 10.1016/j.sna.2016.06.020
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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