The predictive power of exact constraints and appropriate norms in density functional theory
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …
state energy and electronic spin densities of real interacting electrons in a static external …
[HTML][HTML] Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …
various properties of solids as, for instance, the total energy, the electron density, or the …
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 …
Completing density functional theory by machine learning hidden messages from molecules
Kohn–Sham density functional theory (DFT) is the basis of modern computational
approaches to electronic structures. Their accuracy heavily relies on the exchange …
approaches to electronic structures. Their accuracy heavily relies on the exchange …
Performance comparison of and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow
Computational materials discovery efforts utilize hundreds or thousands of density functional
theory calculations to predict material properties. Historically, such efforts have performed …
theory calculations to predict material properties. Historically, such efforts have performed …
Mott gapping in perovskites without Mott-Hubbard interelectronic repulsion energy U
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled
3d shells has been traditionally explained in terms of strong, dynamic interelectronic …
3d shells has been traditionally explained in terms of strong, dynamic interelectronic …
Applicability of the strongly constrained and appropriately normed density functional to transition-metal magnetism
Y Fu, DJ Singh - Physical Review Letters, 2018 - APS
We find that the recently developed self-consistent and appropriately normed meta-
generalized gradient approximation, which has been found to provide highly accurate …
generalized gradient approximation, which has been found to provide highly accurate …
The role of decomposition reactions in assessing first-principles predictions of solid stability
The performance of density functional theory approximations for predicting materials
thermodynamics is typically assessed by comparing calculated and experimentally …
thermodynamics is typically assessed by comparing calculated and experimentally …
Superconductivity in antiperovskites
N Hoffmann, TFT Cerqueira, J Schmidt… - NPJ Computational …, 2022 - nature.com
We present a comprehensive theoretical study of conventional superconductivity in cubic
antiperovskites materials with composition XYZ3 where X and Z are metals, and Y is H, B, C …
antiperovskites materials with composition XYZ3 where X and Z are metals, and Y is H, B, C …
Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U
Correlated materials with open-shell d and f ions having degenerate band-edge states show
a rich variety of interesting properties ranging from metal-insulator transition to …
a rich variety of interesting properties ranging from metal-insulator transition to …