Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems
The aim of this review article is to assess the descriptive capabilities of the Hubbard‐rooted
LDA+ U method and to clarify the conditions under which it can be expected to be most …
LDA+ U method and to clarify the conditions under which it can be expected to be most …
Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
[HTML][HTML] The ONETEP linear-scaling density functional theory program
We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
First-principles Hubbard and Hund's corrected approximate density functional theory predicts an accurate fundamental gap in rutile and anatase
OK Orhan, DD O'Regan - Physical Review B, 2020 - APS
Titanium dioxide (TiO 2) presents a long-standing challenge for approximate Kohn-Sham
density functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+ U …
density functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+ U …
Electronic structure of copper phthalocyanine from calculations
We present all-electron G 0 W 0 calculations for the electronic structure of the organic
semiconductor copper phthalocyanine, based on semilocal and hybrid density-functional …
semiconductor copper phthalocyanine, based on semilocal and hybrid density-functional …
Role of spin in the calculation of Hubbard and Hund's parameters from first principles
The density functional theory (DFT)+ U method is a pragmatic and effective approach for
calculating the ground-state properties of strongly correlated systems, and linear-response …
calculating the ground-state properties of strongly correlated systems, and linear-response …
The local projection in the density functional theory plus U approach: A critical assessment
Density-functional theory plus the Hubbard U correction (DFT+ U) method is widely used in
first-principles studies of strongly correlated systems, as it can give qualitatively (and …
first-principles studies of strongly correlated systems, as it can give qualitatively (and …
Intricacies of DFT+ U, not only in a numeric atom centered orbital framework
We implemented the popular Hubbard density-functional theory+ U (DFT+ U) method in its
spherically averaged form in the all-electron, full-potential DFT code FHI-aims. There …
spherically averaged form in the all-electron, full-potential DFT code FHI-aims. There …
Towards a full ab initio theory of strong electronic correlations in nanoscale devices
D Jacob - Journal of Physics: Condensed Matter, 2015 - iopscience.iop.org
In this paper I give a detailed account of an ab initio methodology for describing strong
electronic correlations in nanoscale devices hosting transition metal atoms with open d-or f …
electronic correlations in nanoscale devices hosting transition metal atoms with open d-or f …
First-principles plane-wave-based exploration of cathode and anode materials for Li-and Na-ion batteries involving complex nitrogen-based anions
C Ertural, RP Stoffel, PC Müller, CA Vogt… - Chemistry of …, 2022 - ACS Publications
We present a first-principles study based on plane-wave-derived Löwdin population
analysis and other local bonding descriptors to investigate cathode and anode materials for …
analysis and other local bonding descriptors to investigate cathode and anode materials for …