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Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

https://doi.org/10.1021/ct900536n
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/jcc.20078openalex-snapshot
Accurate description of van der Waals complexes by density functional theory including empirical corrections
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
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Application of semiempirical long‐range dispersion corrections to periodic systems in density functional theory
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Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
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Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species
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Potential-energy functions of diatomic molecules of the noble gases
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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On degeneracy, near-degeneracy and density functional theory
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Recent Developments and Applications of Modern Density Functional Theory
inferredcites →https://doi.org/10.1021/ct800149yopenalex-snapshot
Assessment of a Middle-Range Hybrid Functional
inferredcites →https://doi.org/10.1021/ct9002509openalex-snapshot
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
inferredcites →https://doi.org/10.1021/jp053905dopenalex-snapshot
Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
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Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
inferredcites →https://doi.org/10.1021/jp806573kopenalex-snapshot
Range Separation and Local Hybridization in Density Functional Theory
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
inferredcites →https://doi.org/10.1039/b715018kopenalex-snapshot
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
inferredcites →https://doi.org/10.1039/b812838copenalex-snapshot
Screened hybrid density functionals for solid-state chemistry and physics
inferredcites →https://doi.org/10.1063/1.1340578openalex-snapshot
A redundant internal coordinate algorithm for optimization of periodic systems
inferredcites →https://doi.org/10.1063/1.1367373openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
inferredcites →https://doi.org/10.1063/1.1383587openalex-snapshot
A long-range correction scheme for generalized-gradient-approximation exchange functionals
inferredcites →https://doi.org/10.1063/1.1543944openalex-snapshot
The van der Waals potentials between all the rare gas atoms from He to Rn
inferredcites →https://doi.org/10.1063/1.1564060openalex-snapshot
Hybrid functionals based on a screened Coulomb potential
inferredcites →https://doi.org/10.1063/1.1622924openalex-snapshot
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements
inferredcites →https://doi.org/10.1063/1.1668634openalex-snapshot
Assessment and validation of a screened Coulomb hybrid density functional
inferredcites →https://doi.org/10.1063/1.1680868openalex-snapshot
New values of sublimation energy L0 for natural neon and its isotopes
inferredcites →https://doi.org/10.1063/1.1733133openalex-snapshot
Density and Expansivity of Solid Xenon
inferredcites →https://doi.org/10.1063/1.1760074openalex-snapshot
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
inferredcites →https://doi.org/10.1063/1.1862242openalex-snapshot
Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers
inferredcites →https://doi.org/10.1063/1.2085170openalex-snapshot
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
inferredcites →https://doi.org/10.1063/1.2204597openalex-snapshot
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
inferredcites →https://doi.org/10.1063/1.2244560openalex-snapshot
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2370993openalex-snapshot
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1063/1.2404663openalex-snapshot
Influence of the exchange screening parameter on the performance of screened hybrid functionals
inferredcites →https://doi.org/10.1063/1.2409292openalex-snapshot
Assessment of a long-range corrected hybrid functional
inferredcites →https://doi.org/10.1063/1.2431644openalex-snapshot
London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: The case of rare gas complexes
inferredcites →https://doi.org/10.1063/1.2795701openalex-snapshot
Exchange-hole dipole moment and the dispersion interaction revisited
inferredcites →https://doi.org/10.1063/1.2822021openalex-snapshot
The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
inferredcites →https://doi.org/10.1063/1.3076922openalex-snapshot
Calculation of semiconductor band gaps with the M06-L density functional
inferredcites →https://doi.org/10.1063/1.3177061openalex-snapshot
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
inferredcites →https://doi.org/10.1063/1.433701openalex-snapshot
Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon
inferredcites →https://doi.org/10.1063/1.438955openalex-snapshot
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.466051openalex-snapshot
A highly accurate interatomic potential for argon
inferredcites →https://doi.org/10.1063/1.472933openalex-snapshot
Rationale for mixing exact exchange with density functional approximations
inferredcites →https://doi.org/10.1063/1.478401openalex-snapshot
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
inferredcites →https://doi.org/10.1063/1.478678openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
inferredcites →https://doi.org/10.1080/00268977000101561openalex-snapshot
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrev.150.703openalex-snapshot
Measurements of X-Ray Lattice Constant, Thermal Expansivity, and Isothermal Compressibility of Argon Crystals
inferredcites →https://doi.org/10.1103/physrev.162.767openalex-snapshot
Measurements of Lattice Constant, Thermal Expansion, and Isothermal Compressibility of Neon Single Crystals
inferredcites →https://doi.org/10.1103/physrev.172.944openalex-snapshot
Thermal-Expansion Measurements and Thermodynamics of Solid Krypton
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physreva.70.062505openalex-snapshot
Long-range–short-range separation of the electron-electron interaction in density-functional theory
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.61.8753openalex-snapshot
Thermal and elastic properties of solid neon
inferredcites →https://doi.org/10.1103/physrevb.62.5482openalex-snapshot
Ab initiocoupled-cluster calculations for the fcc and hcp structures of rare-gas solids
inferredcites →https://doi.org/10.1103/physrevb.69.045111openalex-snapshot
Exact-exchange density-functional calculations for noble-gas solids
inferredcites →https://doi.org/10.1103/physrevb.70.205127openalex-snapshot
Local density functional for the short-range part of the electron-electron interaction
inferredcites →https://doi.org/10.1103/physrevb.73.205101openalex-snapshot
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.78.1396openalex-snapshot
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
inferredcites →https://doi.org/10.1103/physrevlett.96.073201openalex-snapshot
Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Reliable DFT-based estimates of cohesive energies of organic solids: The anthracene crystal
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Meta-GGA that describes weak interactions in addition to bond energies and band gaps
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