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 …
Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …
crucial for quantitatively predictive calculations based on Hubbard-corrected density …
[HTML][HTML] HP–A code for the calculation of Hubbard parameters using density-functional perturbation theory
We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …
Hubbard parameters from density-functional perturbation theory
We present a transparent and computationally efficient approach for the first-principles
calculation of Hubbard parameters from linear-response theory. This approach is based on …
calculation of Hubbard parameters from linear-response theory. This approach is based on …
Reaction pathways for oxygen evolution promoted by cobalt catalyst
G Mattioli, P Giannozzi… - Journal of the …, 2013 - ACS Publications
The in-depth understanding of the molecular mechanisms regulating the water oxidation
catalysis is of key relevance for the rationalization and the design of efficient oxygen …
catalysis is of key relevance for the rationalization and the design of efficient oxygen …
Performance of DFT+U Approaches in the Study of Catalytic Materials
M Capdevila-Cortada, Z Łodziana, N López - ACS Catalysis, 2016 - ACS Publications
Catalytic materials are complex systems that contain different units, typically a carrier and an
active phase. For many reactions, redox-active materials constitute the active phase. Active …
active phase. For many reactions, redox-active materials constitute the active phase. Active …
Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE= La–Lu)
M Topsakal, RM Wentzcovitch - Computational materials science, 2014 - Elsevier
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE)
elements with some suggested Hubbard U values allowing efficient plane-wave …
elements with some suggested Hubbard U values allowing efficient plane-wave …
Synthesis, characterization and visible light-responsive photocatalysis properties of Ce doped CuO nanoparticles: a combined experimental and DFT+ U study
In this work, CuO and Ce doped CuO (Ce: CuO) nanoparticles (NPs) were prepared by the
sol-gel auto-combustion process. The effect of the concentration of Ce doping (0, 2%, 4 …
sol-gel auto-combustion process. The effect of the concentration of Ce doping (0, 2%, 4 …
Screened hybrid functional applied to 33 transition-metal perovskites LaO ( = Sc–Cu): Influence of the exchange mixing parameter on the structural …
J He, C Franchini - Physical Review B—Condensed Matter and Materials …, 2012 - APS
We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …