Strongly Correlated Electrons · Physics
Parameterizing DFT+U+V from Hybrid Functionals: A Wannier-Function-Based Approach for Strongly Correlated Materials
Dmitry M. Korotin, Anna A. Anisimova, Vladimir I. Anisimov
2026-02-25
Strongly Correlated Electrons · Physics
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Alberto Carta, Iurii Timrov, Peter Mlkvik, Alexander Hampel +1
2025-04-01
Strongly Correlated Electrons · Physics
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Andrea Floris, Iurii Timrov, Burak Himmetoglu, Nicola Marzari +2
2020-02-21
Strongly Correlated Electrons · Physics
Linear-scaling DFT+U with full local orbital optimization
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, Arash A. Mostofi
2012-02-14
Materials Science · Physics
Implementation and application of a DFT$+U$$+V$ approach within the all-electron FLAPW method
Wejdan Beida, Gustav Bihlmayer, Christoph Friedrich, Gregor Michalicek +2
2026-03-02
Strongly Correlated Electrons · Physics
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, I. Leonov +3
2008-09-09
Materials Science · Physics
DFT+$U$ within the framework of linear combination of numerical atomic orbitals
Xin Qu, Peng Xu, Hong Jiang, Lixin He +1
2022-06-29
Strongly Correlated Electrons · Physics
LDA+DMFT implemented with the pseudopotential plane-wave approach
G. Trimarchi, I. Leonov, N. Binggeli, Dm. Korotin +1
2018-08-08
Materials Science · Physics
Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli, Matteo Cococcioni
2013-09-17
Materials Science · Physics
Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne, Arash A. Mostofi
2015-03-17
Materials Science · Physics
First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides
Wooil Yang, Sabyasachi Tiwari, Feliciano Giustino, Young-Woo Son
2025-06-17
Strongly Correlated Electrons · Physics
A self-consistent ground-state formulation of the first-principles Hubbard U parameter validated on one-electron self-interaction error
Glenn Moynihan, Gilberto Teobaldi, David D. O'Regan
2017-04-27
Strongly Correlated Electrons · Physics
A self-consistent first-principles calculation scheme for correlated electron systems
Koichi Kusakabe, Naoshi Suzuki, Shusuke Yamanaka, Kizashi Yamaguchi
2009-11-13
Strongly Correlated Electrons · Physics
Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals
Viktor Ivády, Rickard Armiento, Krisztián Szász, Erik Janzén +2
2015-05-22
Materials Science · Physics
Orbital-resolved DFT+U for molecules and solids
Eric Macke, Iurii Timrov, Nicola Marzari, Lucio Colombi Ciacchi
2024-09-18
Strongly Correlated Electrons · Physics
The role of spin in the calculation of Hubbard $U$ and Hund's $J$ parameters from first principles
Edward B. Linscott, Daniel J. Cole, Michael C. Payne, David D. O'Regan
2018-12-31