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van der Waals Interactions in Density Functional Theory Using Wannier Functions

https://doi.org/10.1021/jp811138n
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What this work says

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

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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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Binding energies of small benzene clusters
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Quantum theory of molecules and solids
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The interaction of rare gases with metals
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Density functional approach to physical adsorption of rare gases on metal surfaces
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Interaction of argon with the Al(100) surface
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Ar and Kr adsorption on Ag(111)
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Interaction of rare gas atoms with metal surfaces: A pseudopotential approach
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Physisorption energies: influence of surface structure
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Sublimation pressure of Xe and zero temperature cohesion energy of Ar, Kr and Xe from sublimation pressure and heat capacity data
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van der Waals corrections to density functional theory calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, water, PBE, and CPMD
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High accuracy benchmark calculations on the benzene dimer potential energy surface
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Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon
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Dissociation energies of the benzene dimer and dimer cation
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Electron-gas plus damped-dispersion model for intermolecular forces. The rare-gas and hydrogen-helium, hydrogen-neon, and hydrogen-argon potentials
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The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
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Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction
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Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer
inferredcites →https://doi.org/10.1021/jp010817uopenalex-snapshot
First-Principles Theoretical Study of Molecular HCl Adsorption on a Hexagonal Ice (0001) Surface
inferredcites →https://doi.org/10.1021/jp0469517openalex-snapshot
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
inferredcites →https://doi.org/10.1021/jp0618781openalex-snapshot
Interfacial Water on Cl- and H-Terminated Si(111) Surfaces from First-Principles Calculations
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Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
inferredcites →https://doi.org/10.1021/jp800974kopenalex-snapshot
Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model
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Weak Binding Potentials and Wetting Transitions
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Exact exchange and Wilson–Levy correlation: a pragmatic device for studying complex weakly-bonded systems
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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
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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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Towards extending the applicability of density functional theory to weakly bound systems
inferredcites →https://doi.org/10.1063/1.1424928openalex-snapshot
Empirical correction to density functional theory for van der Waals interactions
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A density functional study of van der Waals interactions
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On-the-fly localization of electronic orbitals in Car–Parrinello molecular dynamics
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Dispersion corrections to density functionals for water aromatic interactions
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Local-MP2 electron correlation method for nonconducting crystals
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A post-Hartree–Fock model of intermolecular interactions
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A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer
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Kohn’s theory of the insulating state: A quantum-chemistry viewpoint
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Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions
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A theoretical study of the cohesion of noble gases on graphite
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/10.1063/1.443345openalex-snapshot
Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model
inferredcites →https://doi.org/10.1063/1.447150openalex-snapshot
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
inferredcites →https://doi.org/10.1063/1.458757openalex-snapshot
Intermolecular potential of the methane dimer and trimer
inferredcites →https://doi.org/10.1063/1.465035openalex-snapshot
The rotational spectrum, structure and dynamics of a benzene dimer
inferredcites →https://doi.org/10.1063/1.468045openalex-snapshot
A comparative study of Ar/Ag(111) potentials
inferredcites →https://doi.org/10.1063/1.479638openalex-snapshot
Structural, electronic, and bonding properties of liquid water from first principles
inferredcites →https://doi.org/10.1080/00268970412331333474openalex-snapshot
Van der Waals interactions studied by density functional theory
inferredcites →https://doi.org/10.1080/00268970512331317246openalex-snapshot
Dynamic polarizability, dispersion coefficient C6and dispersion energy in the effective fragment potential method
inferredcites →https://doi.org/10.1080/00268970802258617openalex-snapshot
Dispersion energies for small organic molecules: first row atoms
inferredcites →https://doi.org/10.1080/00268975900100231openalex-snapshot
Long-range interaction of two ls-hydrogen atoms expressed in terms of natural spin-orbitals
inferredcites →https://doi.org/10.1080/00268976300100881openalex-snapshot
Molecular interactions by the time-dependent Hartree method
inferredcites →https://doi.org/10.1093/oso/9780198558842.001.0001openalex-snapshot
The Theory of Intermolecular Forces
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/physreva.72.012510openalex-snapshot
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
inferredcites →https://doi.org/10.1103/physrevb.10.3487openalex-snapshot
Elastic constants of argon single crystals determined by Brillouin scattering
inferredcites →https://doi.org/10.1103/physrevb.44.4032openalex-snapshot
Fluctuation attraction in condensed matter: A nonlocal functional approach
inferredcites →https://doi.org/10.1103/physrevb.48.18214openalex-snapshot
Wetting transitions of classical liquid films: A nearly universal trend
inferredcites →https://doi.org/10.1103/physrevb.48.4442openalex-snapshot
Electric polarization as a bulk quantity and its relation to surface charge
inferredcites →https://doi.org/10.1103/physrevb.56.12847openalex-snapshot
Maximally localized generalized Wannier functions for composite energy bands
inferredcites →https://doi.org/10.1103/physrevb.59.12301openalex-snapshot
Dipole correction for surface supercell calculations
inferredcites →https://doi.org/10.1103/physrevb.59.4708openalex-snapshot
Unified treatment of asymptotic van der Waals forces
inferredcites →https://doi.org/10.1103/physrevb.60.7905openalex-snapshot
Ab initiocalculation of ground-state properties of rare-gas crystals
inferredcites →https://doi.org/10.1103/physrevb.61.10040openalex-snapshot
General and efficient algorithms for obtaining maximally localized Wannier functions
inferredcites →https://doi.org/10.1103/physrevb.65.035109openalex-snapshot
Maximally localized Wannier functions for entangled energy bands
inferredcites →https://doi.org/10.1103/physrevb.65.235109openalex-snapshot
Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem
inferredcites →https://doi.org/10.1103/physrevb.66.155209openalex-snapshot
Wave-function localization in reciprocal space
inferredcites →https://doi.org/10.1103/physrevb.69.125105openalex-snapshot
Field theoretic approach to dynamical orbital localization inab initiomolecular dynamics
inferredcites →https://doi.org/10.1103/physrevb.72.125119openalex-snapshot
Partly occupied Wannier functions: Construction and applications
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/physrevb.76.125112openalex-snapshot
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
inferredcites →https://doi.org/10.1103/physrevb.76.155425openalex-snapshot
Potassium intercalation in graphite: A van der Waals density-functional study
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Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
inferredcites →https://doi.org/10.1103/physrevb.78.045116openalex-snapshot
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
inferredcites →https://doi.org/10.1103/physrevlett.100.053002openalex-snapshot
Van der Waals Interactions in DFT Made Easy by Wannier Functions
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.46.842openalex-snapshot
Interaction between Closed-Shell Systems and Metal Surfaces
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Unified Approach for Molecular Dynamics and Density-Functional Theory
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Wetting transitions of liquid hydrogen films
inferredcites →https://doi.org/10.1103/physrevlett.76.102openalex-snapshot
van der Waals Interactions in Density-Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.76.1780openalex-snapshot
Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
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Generalized Gradient Approximation Made Simple
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Three-Body Contribution to Binding Energy of Solid Argon and Analysis of Crystal Structure
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van der Waals Energies in Density Functional Theory
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Comment on “Generalized Gradient Approximation Made Simple”
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Water Molecule Dipole in the Gas and in the Liquid Phase
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Electron Localization in the Insulating State
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Exponential Decay Properties of Wannier Functions and Related Quantities
inferredcites →https://doi.org/10.1103/physrevlett.90.066104openalex-snapshot
Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations
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Van der Waals Density Functional for General Geometries
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Partly Occupied Wannier Functions
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Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett.92, 246401 (2004)]
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Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
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Exponential Localization of Wannier Functions in Insulators
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Macroscopic Electric Polarization as a Geometric Quantum Phase

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

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Quantum biochemical analysis of the binding interactions between a potential inhibitory drug and the Ebola viral glycoprotein
inferred← citeshttps://doi.org/10.1088/0034-4885/78/6/066501openalex-snapshot
van der Waals forces in density functional theory: a review of the vdW-DF method
inferred← citeshttps://doi.org/10.1088/0953-8984/24/47/475501openalex-snapshot
Structure-dependent interatomic dispersion coefficients in oxides with maximally localized Wannier functions
inferred← citeshttps://doi.org/10.1088/0953-8984/28/39/393001openalex-snapshot
Applications of large-scale density functional theory in biology
inferred← citeshttps://doi.org/10.1088/1361-648x/ac2ad2openalex-snapshot
vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
inferred← citeshttps://doi.org/10.1088/1361-651x/aa7320openalex-snapshot
libvdwxc: a library for exchange–correlation functionals in the vdW-DF family
inferred← citeshttps://doi.org/10.1103/physreva.81.062708openalex-snapshot
Dispersion interactions from a local polarizability model
inferred← citeshttps://doi.org/10.1103/physrevb.82.035427openalex-snapshot
Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
inferred← citeshttps://doi.org/10.1103/physrevb.85.073101openalex-snapshot
van der Waals interactions in density functional theory using Wannier functions: Improved C6 and C3 coefficients by a different approach
inferred← citeshttps://doi.org/10.1103/physrevb.85.165405openalex-snapshot
Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory
inferred← citeshttps://doi.org/10.1103/physrevb.87.075401openalex-snapshot
Inclusion of screening effects in the van der Waals corrected DFT simulation of adsorption processes on metal surfaces
inferred← citeshttps://doi.org/10.1103/physrevb.87.245114openalex-snapshot
Band structure tunability in MoS 2 under interlayer compression: A DFT and GW study
inferred← citeshttps://doi.org/10.1103/physrevb.91.195405openalex-snapshot
van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
inferred← citeshttps://doi.org/10.1103/physrevb.94.045124openalex-snapshot
Cohesive properties of noble metals by van der Waals–corrected density functional theory: Au, Ag, and Cu as case studies
inferred← citeshttps://doi.org/10.1103/physrevb.95.085147openalex-snapshot
Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals
inferred← citeshttps://doi.org/10.1103/physrevmaterials.8.115603openalex-snapshot
Polyvinyl fluoride: Predicting polarization in a complex soft matter system
inferred← citeshttps://doi.org/10.1103/revmodphys.84.1419openalex-snapshot
Maximally localized Wannier functions: Theory and applications
inferred← citeshttps://doi.org/10.1155/2020/8830665openalex-snapshot
Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER‐α, PR, and EGFR Receptors in the Breast Cancer
inferred← citeshttps://doi.org/10.11606/t.46.2022.tde-15022023-163049openalex-snapshot
Interações Intermoleculares: elementos para a determinação de uma estrutura conceitual
inferred← citeshttps://doi.org/10.1186/s43094-025-00902-7openalex-snapshot
Comprehensive evaluation of potential EBOV inhibitors using advanced molecular modeling techniques: implications for anti-Ebola therapeutics and rational drug design
inferred← citeshttps://doi.org/10.1364/ome.474954openalex-snapshot
Theoretical calculation and experimental research for structural stability and electronic properties induced by certain cluster defects in ADP crystal
inferred← citeshttps://doi.org/10.25560/22152openalex-snapshot
Including van der Waals interactions in first-principles electronic structure calculations
inferred← citeshttps://doi.org/10.3390/mi8020044openalex-snapshot
Suspended Graphene-Based Gas Sensor with 1-mW Energy Consumption
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