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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 …
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
J Hafner - Journal of computational chemistry, 2008 - Wiley Online Library
During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …
of the interactions between electrons and between electrons and atomic nuclei have …
Low-spin state of Fe in Fe-doped NiOOH electrocatalysts
Do** with Fe boosts the electrocatalytic performance of NiOOH for the oxygen evolution
reaction (OER). To understand this effect, we have employed state-of-the-art electronic …
reaction (OER). To understand this effect, we have employed state-of-the-art electronic …
Construction of hierarchical Ni–Co–P hollow nanobricks with oriented nanosheets for efficient overall water splitting
Complex nano-architectures with ordered two-dimensional (2D) building blocks are a class
of promising electrocatalysts for different electrochemical technologies. In this work, a novel …
of promising electrocatalysts for different electrochemical technologies. In this work, a novel …
[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 …
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 …
Acidic oxygen evolution reaction activity–stability relationships in Ru-based pyrochlores
Ru-based oxygen evolution reaction (OER) catalysts show significant promise for efficient
water electrolysis, but rapid degradation poses a major challenge for commercial …
water electrolysis, but rapid degradation poses a major challenge for commercial …
Adverse effects of interlayer-gliding in layered transition-metal oxides on electrochemical sodium-ion storage
Layered sodium transition-metal oxides are the most widely investigated electrodes for
sodium-ion batteries (SIBs), which are a promising technology for large-scale static energy …
sodium-ion batteries (SIBs), which are a promising technology for large-scale static energy …
High-entropy-perovskite subnanowires for photoelectrocatalytic coupling of methane to acetic acid
The incorporation of multiple immiscible metals in high-entropy oxides can create the
unconventional coordination environment of catalytic active sites, while the high formation …
unconventional coordination environment of catalytic active sites, while the high formation …
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …
and development of semiconductor technologies, such as (opto) electronic devices and …