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 …
Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima
Over the last decade, a significant amount of work has been devoted to point defect
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
Origin of band gaps in 3d perovskite oxides
With their broad range of properties, ABO3 transition metal perovskite oxides have long
served as a platform for device applications and as a testing bed for different condensed …
served as a platform for device applications and as a testing bed for different condensed …
[HTML][HTML] Perspective: Treating electron over-delocalization with the DFT+ U method
HJ Kulik - The Journal of chemical physics, 2015 - pubs.aip.org
Many people in the materials science and solid-state community are familiar with the
acronym “DFT+ U.” For those less familiar, this technique uses ideas from model …
acronym “DFT+ U.” For those less familiar, this technique uses ideas from model …
Unifying thermochemistry concepts in computational heterogeneous catalysis
Thermophysical properties of adsorbates and gas-phase species define the free energy
landscape of heterogeneously catalyzed processes and are pivotal for an atomistic …
landscape of heterogeneously catalyzed processes and are pivotal for an atomistic …
Distribution of Ti3+ Surface Sites in Reduced TiO2
We describe a DFT+ U study of the (110) rutile surface with oxygen vacancies (Ov's).
Oxygen vacancies leave behind two excess unpaired electrons per Ov, leading formally to …
Oxygen vacancies leave behind two excess unpaired electrons per Ov, leading formally to …
Identification of a telecom wavelength single photon emitter in silicon
We identify the exact microscopic structure of the G photoluminescence center in silicon by
first-principles calculations with including a self-consistent many-body perturbation method …
first-principles calculations with including a self-consistent many-body perturbation method …
Polymorphous band structure model of gap** in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
The existence of band gaps in both the antiferromagnetic (AFM) and paramagnetic (PM)
phases of the classic NaCl-structure Mott insulators MnO, FeO, CoO, and NiO is traditionally …
phases of the classic NaCl-structure Mott insulators MnO, FeO, CoO, and NiO is traditionally …
Unified description of ground and excited states of finite systems: The self-consistent approach
GW calculations with a fully self-consistent Green's function G and screened interaction W—
based on the iterative solution of the Dyson equation—provide a consistent framework for …
based on the iterative solution of the Dyson equation—provide a consistent framework for …
[HTML][HTML] DFT+ U study of the structures and properties of the actinide dioxides
The actinide oxides play a vital role in the nuclear fuel cycle. For systems where current
experimental measurements are difficult, computational techniques provide a means of …
experimental measurements are difficult, computational techniques provide a means of …