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Global Hybrid Functionals: A Look at the Engine under the Hood
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Simple tests for density functional methods
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Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs
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Role of the exchange-correlation energy: Nature's glue
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Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory
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Energies of organic molecules and atoms in density functional theory
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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First principles calculations of the volume dependence of the spin susceptibility for Li and Na
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Self-interaction error of local density functionals for alkali–halide dissociation
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Toward reliable adiabatic connection models free from adjustable parameters
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Density Functionals with Broad Applicability in Chemistry
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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
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Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
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Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
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Regularized Gradient Expansion for Atoms, Molecules, and Solids
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Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Progressive Systematic Underestimation of Reaction Energies by the B3LYP Model as the Number of C−C Bonds Increases: Why Organic Chemists Should Use Multiple DFT Models for Calculations Involving Polycarbon Hydrocarbons
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Small Representative Benchmarks for Thermochemical Calculations
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Small Representative Benchmarks for Thermochemical Calculations
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Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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Binding Energy Curves from Nonempirical Density Functionals. I. Covalent Bonds in Closed-Shell and Radical Molecules
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Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
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Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes
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Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory
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Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
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Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
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Hybrid functionals based on a screened Coulomb potential
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A real-space model of nondynamical correlation
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Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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Development of density functionals for thermochemical kinetics
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Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119 , 12129 (2003)]
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The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
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Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators
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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
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Assessment of a long-range corrected hybrid functional
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Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
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Why does the B3LYP hybrid functional fail for metals?
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Accurate solid-state band gaps via screened hybrid electronic structure calculations
inferredcites →https://doi.org/10.1063/1.3247288openalex-snapshot
Local hybrids as a perturbation to global hybrid functionals
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A new mixing of Hartree–Fock and local density-functional theories
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Density-functional thermochemistry. III. The role of exact exchange
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Rationale for mixing exact exchange with density functional approximations
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Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
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Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
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Generalized gradient approximation to the angle- and system-averaged exchange hole
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Unambiguous exchange-correlation energy density
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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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Gaussian-3 theory using density functional geometries and zero-point energies
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Assessment of Gaussian-3 and density functional theories for a larger experimental test set
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Left-right correlation energy
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A local exchange-correlation potential for the spin polarized case. i
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The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
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Self-Consistent Equations Including Exchange and Correlation Effects
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Exchange holes in inhomogeneous systems: A coordinate-space model
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Ground-state correlation energies for atomic ions with 3 to 18 electrons
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Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory
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Exchange and correlation in open systems of fluctuating electron number
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Exact-exchange energy density in the gauge of a semilocal density-functional approximation
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Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
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Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
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Exchange-correlation energy of a metallic surface: Wave-vector analysis
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Beyond the local-density approximation in calculations of ground-state electronic properties
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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Erratum: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Accurate and simple analytic representation of the electron-gas correlation energy
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Generalized gradient approximation for the exchange-correlation hole of a many-electron system
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Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy
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Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
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Exchange-correlation hole of a generalized gradient approximation for solids and surfaces
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
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Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
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Hybrid Density-Functional Theory and the Insulating Gap of UO2
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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Van der Waals Density Functional for General Geometries
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Nonspherical model density matrices for Rung 3.5 density functionals
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Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters
inferred← citeshttps://doi.org/10.1063/1.4789414openalex-snapshot
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
inferred← citeshttps://doi.org/10.1063/1.4807330openalex-snapshot
Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
inferred← citeshttps://doi.org/10.1063/1.4869598openalex-snapshot
Perspective: Fifty years of density-functional theory in chemical physics
inferred← citeshttps://doi.org/10.1063/1.4887085openalex-snapshot
Practical auxiliary basis implementation of Rung 3.5 functionals
inferred← citeshttps://doi.org/10.1063/1.4890458openalex-snapshot
Combined hybrid functional and DFT+U calculations for metal chalcogenides
inferred← citeshttps://doi.org/10.1063/1.4927476openalex-snapshot
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
inferred← citeshttps://doi.org/10.1063/1.4948636openalex-snapshot
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
inferred← citeshttps://doi.org/10.1063/1.4959126openalex-snapshot
Locality of correlation in density functional theory
inferred← citeshttps://doi.org/10.1063/1.4977783openalex-snapshot
Exact exchange with non-orthogonal generalized Wannier functions
inferred← citeshttps://doi.org/10.1063/1.5094788openalex-snapshot
Towards density functional approximations from coupled cluster correlation energy densities
inferred← citeshttps://doi.org/10.1063/1.5131530openalex-snapshot
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response
inferred← citeshttps://doi.org/10.1063/5.0100439openalex-snapshot
A local hybrid exchange functional approximation from first principles
inferred← citeshttps://doi.org/10.1063/5.0109338openalex-snapshot
Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals
inferred← citeshttps://doi.org/10.1063/5.0128950openalex-snapshot
Spin-crossover complexes: Self-interaction correction vs density correction
inferred← citeshttps://doi.org/10.1063/5.0320154openalex-snapshot
Spin–orbit-resolved strong-field ionization from real-time relativistic dynamics
inferred← citeshttps://doi.org/10.1063/5.0347415openalex-snapshot
Local hybrid exchange–correlation with contracted plane wave basis functions
inferred← citeshttps://doi.org/10.1073/pnas.1423145112openalex-snapshot
Semilocal density functional obeying a strongly tightened bound for exchange
inferred← citeshttps://doi.org/10.1080/00268976.2017.1333644openalex-snapshot
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
inferred← citeshttps://doi.org/10.1088/1361-6528/ae2628openalex-snapshot
DFT investigation of 5-fluorouracil interactions with aluminum and gallium-doped SWCNTs (8,8): enhanced drug delivery potential
inferred← citeshttps://doi.org/10.1088/1751-8121/ad8a2aopenalex-snapshot
Solution of the v-representability problem on a one-dimensional torus
inferred← citeshttps://doi.org/10.1088/2516-1075/abfb08openalex-snapshot
Electronic structure of cesium-based photocathode materials from density functional theory: performance of PBE, SCAN, and HSE06 functionals
inferred← citeshttps://doi.org/10.1103/physreva.99.042515openalex-snapshot
Long-range screened hybrid-functional theory satisfying the local-density linear response
inferred← citeshttps://doi.org/10.1103/physrevb.102.155107openalex-snapshot
Improved solid stability from a screened range-separated hybrid functional by satisfying semiclassical atom theory and local density linear response
inferred← citeshttps://doi.org/10.1103/physrevb.109.165144openalex-snapshot
Efficient treatment of relativistic effects with periodic density functional methods: Energies, gradients, and stress tensors
inferred← citeshttps://doi.org/10.1103/physrevb.84.035117openalex-snapshot
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
inferred← citeshttps://doi.org/10.1103/physrevx.10.021040openalex-snapshot
Exact Generalized Kohn-Sham Theory for Hybrid Functionals
inferred← citeshttps://doi.org/10.1126/science.adm7305openalex-snapshot
Structure of methylaluminoxane (MAO): Extractable [Al(CH 3 ) 2 ] + for precatalyst activation
inferred← citeshttps://doi.org/10.1134/s1070427216100141openalex-snapshot
Properties of modified polymers based on syndiotactic 1,2-polybutadiene
inferred← citeshttps://doi.org/10.1146/annurev-physchem-052516-044957openalex-snapshot
The Importance of Being Inconsistent
inferred← citeshttps://doi.org/10.21468/scipostchem.3.1.001openalex-snapshot
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-c4r6popenalex-snapshot
Recent Developments in Noncovalent Interaction Methods
inferred← citeshttps://doi.org/10.3390/molecules28083487openalex-snapshot
Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins
inferred← citeshttps://doi.org/10.70675/62936fbcz36e8z4669zacf2zffbd508ca331openalex-snapshot
Modelling the DGEBA-EDA poly-epoxy reactivity towards copper experimental and numerical approach
inferred← citeshttps://doi.org/10.70675/975c25a7z93abz4512zad51z677ecf09fe6fopenalex-snapshot
Mixed experimental/theoretical study of quantum dot sensitized solar cells
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