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Recent development of atom‐pairwise van der waals corrections for density functional theory: From molecules to solids

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What this work says

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

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Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism

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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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Extending Hirshfeld‐I to bulk and periodic materials

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Bonded-atom fragments for describing molecular charge densities

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Can (semi)local density functional theory account for the London dispersion forces?

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Born model repulsive interactions in the alkali halides determined from ultrasonic data

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The exchange-correlation energy of a metallic surface

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

inferredcites →https://doi.org/10.1016/j.physrep.2006.01.003openalex-snapshot

The method of increments—a wavefunction-based ab initio correlation method for solids

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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

inferredcites →https://doi.org/10.1021/ct2005616openalex-snapshot

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

inferredcites →https://doi.org/10.1021/ct300647kopenalex-snapshot

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

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Improved Density Dependent Correction for the Description of London Dispersion Forces

inferredcites →https://doi.org/10.1021/ja066016sopenalex-snapshot

A Mechanism for Non-stoichiometry in the Lithium Amide/Lithium Imide Hydrogen Storage Reaction

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DFT-D3 Study of Some Molecular Crystals

inferredcites →https://doi.org/10.1021/jp710439wopenalex-snapshot

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

inferredcites →https://doi.org/10.1021/jz100615gopenalex-snapshot

First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals

inferredcites →https://doi.org/10.1021/jz2016395openalex-snapshot

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

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/b704725hopenalex-snapshot

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

inferredcites →https://doi.org/10.1039/tf937330008bopenalex-snapshot

The general theory of molecular forces

inferredcites →https://doi.org/10.1063/1.1424928openalex-snapshot

Empirical correction to density functional theory for van der Waals interactions

inferredcites →https://doi.org/10.1063/1.1677610openalex-snapshot

Calculation of Coefficients in the Power Series Expansion of the Long-Range Dispersion Force between Atoms

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/10.1063/1.1949201openalex-snapshot

A post-Hartree–Fock model of intermolecular interactions

inferredcites →https://doi.org/10.1063/1.2148954openalex-snapshot

Semiempirical hybrid density functional with perturbative second-order correlation

inferredcites →https://doi.org/10.1063/1.2715563openalex-snapshot

Critical analysis and extension of the Hirshfeld atoms in molecules

inferredcites →https://doi.org/10.1063/1.3079684openalex-snapshot

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

inferredcites →https://doi.org/10.1063/1.3521275openalex-snapshot

Nonlocal van der Waals density functional: The simpler the better

inferredcites →https://doi.org/10.1063/1.465038openalex-snapshot

Polarizability and volume

inferredcites →https://doi.org/10.1063/1.4812819openalex-snapshot

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

inferredcites →https://doi.org/10.1063/1.4865104openalex-snapshot

Long-range correlation energy calculated from coupled atomic response functions

inferredcites →https://doi.org/10.1063/1.4890003openalex-snapshot

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

inferredcites →https://doi.org/10.1088/0370-1298/64/5/305openalex-snapshot

Precise Determination of Lattice Constants by Electron Diffraction and Variations in the Lattice Constants of Very Small Crystallites

inferredcites →https://doi.org/10.1088/0953-8984/24/42/424206openalex-snapshot

A DFT-D study of structural and energetic properties of TiO2modifications

inferredcites →https://doi.org/10.1103/physrev.73.360openalex-snapshot

The Influence of Retardation on the London-van der Waals Forces

inferredcites →https://doi.org/10.1103/physrevb.13.4274openalex-snapshot

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

inferredcites →https://doi.org/10.1103/physrevb.15.2884openalex-snapshot

Exchange-correlation energy of a metallic surface: Wave-vector analysis

inferredcites →https://doi.org/10.1103/physrevb.15.6006.3openalex-snapshot

Erratum: Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

inferredcites →https://doi.org/10.1103/physrevb.47.558openalex-snapshot

Ab initio molecular dynamics for liquid metals

inferredcites →https://doi.org/10.1103/physrevb.49.14251openalex-snapshot

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot

Projector augmented-wave method

inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

inferredcites →https://doi.org/10.1103/physrevb.59.1758openalex-snapshot

From ultrasoft pseudopotentials to the projector augmented-wave method

inferredcites →https://doi.org/10.1103/physrevb.62.10038openalex-snapshot

Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces

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.82.081101openalex-snapshot

Higher-accuracy van der Waals density functional

inferredcites →https://doi.org/10.1103/physrevb.87.064110openalex-snapshot

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

inferredcites →https://doi.org/10.1103/physrevlett.102.073005openalex-snapshot

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

inferredcites →https://doi.org/10.1103/physrevlett.103.063004openalex-snapshot

Nonlocal van der Waals Density Functional Made Simple

inferredcites →https://doi.org/10.1103/physrevlett.103.196401openalex-snapshot

Nature and Strength of Interlayer Binding in Graphite

inferredcites →https://doi.org/10.1103/physrevlett.105.196401openalex-snapshot

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

inferredcites →https://doi.org/10.1103/physrevlett.107.245501openalex-snapshot

van der Waals Interactions in Ionic and Semiconductor Solids

inferredcites →https://doi.org/10.1103/physrevlett.108.235502openalex-snapshot

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

inferredcites →https://doi.org/10.1103/physrevlett.108.236402openalex-snapshot

Accurate and Efficient Method for Many-Body van der Waals Interactions

inferredcites →https://doi.org/10.1103/physrevlett.114.096101openalex-snapshot

Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints

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Generalized Gradient Approximation Made Simple

inferredcites →https://doi.org/10.1103/physrevlett.91.126402openalex-snapshot

Van der Waals Density Functional for Layered Structures

inferredcites →https://doi.org/10.1103/physrevlett.92.246401openalex-snapshot

Van der Waals Density Functional for General Geometries

inferredcites →https://doi.org/10.1103/physrevlett.95.109902openalex-snapshot

Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett.92, 246401 (2004)]

inferredcites →https://doi.org/10.1103/physrevlett.96.136404openalex-snapshot

First-Principles Description of Correlation Effects in Layered Materials

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