Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
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Validation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction.An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.Density functional theory is straying from the path toward the exact functional.Density functional theory and hydrogen bonds: are we there yet?Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.Assessments of semilocal density functionals and corrections for carbon dioxide adsorption on metal-organic frameworks.Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.Exchange-Correlation Functionals via Local Interpolation along the Adiabatic ConnectionNonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals.Assessing modern GGA functionals for solids.A first-principles study of structural and elastic properties of bulk SrRuO3.Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results.mBEEF: an accurate semi-local Bayesian error estimation density functional.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional.Constant pressure ab initio molecular dynamics with discrete variable representation basis sets.Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules.Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals.Intrinsic ferroelectric switching from first principles.Systematic study of Au6 to Au12 gold clusters on MgO(100) F centers using density-functional theory.Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.A power series revisit of the PBE exchange density-functional approximation: The PBEpow model.Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis.Magnetic Properties and Spontaneous Polarization of La-, Mn- and N-Doped Tetragonal BiFeO₃: A First-Principles Study.Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energyMN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactionsDensity functional study of CO and NO adsorption on Ni-doped MgO(100)Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clustersElectron correlation decides the stability of cubic versus hexagonal boron nitrideTesting density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr
P2860
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P2860
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
description
im Mai 2008 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 2008
@uk
name
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@en
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@nl
type
label
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@en
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@nl
prefLabel
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@en
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@nl
P2860
P356
P1476
Construction of a generalized ...... cing a tight Lieb–Oxford bound
@en
P2093
P2860
P304
P356
10.1063/1.2912068
P407
P577
2008-05-14T00:00:00Z