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Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A density-functional study of the intermolecular interactions of benzene
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Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case
inferred← citeshttps://doi.org/10.1063/1.4738961openalex-snapshot
A benchmark for non-covalent interactions in solids
inferred← citeshttps://doi.org/10.1063/1.4742312openalex-snapshot
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
inferred← citeshttps://doi.org/10.1063/1.475105openalex-snapshot
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
inferred← citeshttps://doi.org/10.1063/1.475428openalex-snapshot
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
inferred← citeshttps://doi.org/10.1063/1.477858openalex-snapshot
Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange
inferred← citeshttps://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferred← citeshttps://doi.org/10.1063/1.480038openalex-snapshot
Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes
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/10.1063/1.481955openalex-snapshot
Comment on “Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density-functional calculations?” [J. Chem. Phys. 111, 7727 (1999)]
inferred← citeshttps://doi.org/10.1063/1.4852182openalex-snapshot
First-principles energetics of water clusters and ice: A many-body analysis
inferred← citeshttps://doi.org/10.1063/1.4869598openalex-snapshot
Perspective: Fifty years of density-functional theory in chemical physics
inferred← citeshttps://doi.org/10.1063/1.4870763openalex-snapshot
Gedanken densities and exact constraints in density functional theory
inferred← citeshttps://doi.org/10.1063/1.4885440openalex-snapshot
Analyzing the errors of DFT approximations for compressed water systems
inferred← citeshttps://doi.org/10.1063/1.4903240openalex-snapshot
Many-body exchange-overlap interactions in rare gases and water
inferred← citeshttps://doi.org/10.1063/1.4906606openalex-snapshot
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
inferred← citeshttps://doi.org/10.1063/1.4944633openalex-snapshot
Perspective: How good is DFT for water?
inferred← citeshttps://doi.org/10.1063/1.4978409openalex-snapshot
Exchange functionals based on finite uniform electron gases
inferred← citeshttps://doi.org/10.1063/1.4986291openalex-snapshot
The nature of three-body interactions in DFT: Exchange and polarization effects
inferred← citeshttps://doi.org/10.1063/1.5007230openalex-snapshot
Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density
inferred← citeshttps://doi.org/10.1063/1.5021311openalex-snapshot
How many hydrogen molecules (H2) can be stored in a clathrate hydrate cage?
inferred← citeshttps://doi.org/10.1063/5.0015133openalex-snapshot
Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries
inferred← citeshttps://doi.org/10.1063/5.0050993openalex-snapshot
Requirements for an accurate dispersion-corrected density functional
inferred← citeshttps://doi.org/10.1063/5.0091198openalex-snapshot
Density-functional theory vs density-functional fits
inferred← citeshttps://doi.org/10.1063/5.0121187openalex-snapshot
Many recent density functionals are numerically ill-behaved
inferred← citeshttps://doi.org/10.1073/pnas.0308730100openalex-snapshot
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
inferred← citeshttps://doi.org/10.1080/00150199508221842openalex-snapshot
Interplay of ionic breathing and rotational instabilities in perovskites
inferred← citeshttps://doi.org/10.1080/0026897031000114792openalex-snapshot
Molecular dynamics study of electron gas models for liquid water
inferred← citeshttps://doi.org/10.1080/00268970500129938openalex-snapshot
Enhancement factors in semi-empirical exchange–correlation functionals
inferred← citeshttps://doi.org/10.1080/00268979600100011openalex-snapshot
Exchange functionals and potentials
inferred← citeshttps://doi.org/10.1080/00268979709482775openalex-snapshot
A new gradient-corrected exchange-correlation density functional
inferred← citeshttps://doi.org/10.1080/00319104.2017.1367393openalex-snapshot
Interactions of sodium polystyrene sulfonate with 1-hexyl-3-methylimidazolium bromide in aqueous solution: conductometry and density functional theory studies
inferred← citeshttps://doi.org/10.1088/0953-4075/35/17/306openalex-snapshot
Exchange and correlation interplay in density functional theory under test: the relative stability of C3H isomers
inferred← citeshttps://doi.org/10.1088/0953-4075/35/6/308openalex-snapshot
A theoretical study of the molecular structure and torsional potential of styrene
inferred← citeshttps://doi.org/10.1088/0953-8984/18/2/023openalex-snapshot
Cohesion and polymorphism in solid rubidium chloride
inferred← citeshttps://doi.org/10.1088/1361-648x/ab8250openalex-snapshot
Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
inferred← citeshttps://doi.org/10.1088/2516-1075/ac25d7openalex-snapshot
Reduced-gradient analysis of van der Waals complexes
inferred← citeshttps://doi.org/10.1103/physreva.50.3827openalex-snapshot
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series
inferred← citeshttps://doi.org/10.1103/physreva.51.4501openalex-snapshot
Energy differences between Kohn-Sham and Hartree-Fock wave functions yielding the same electron density
inferred← citeshttps://doi.org/10.1103/physreva.52.2750openalex-snapshot
Local and nonlocal relativistic exchange-correlation energy functionals: Comparison to relativistic optimized-potential-model results
inferred← citeshttps://doi.org/10.1103/physreva.56.r2495openalex-snapshot
Application of the generalized-gradient approximation to rare-gas dimers
inferred← citeshttps://doi.org/10.1103/physreva.57.189openalex-snapshot
Exchange-correlation density functional beyond the gradient approximation
inferred← citeshttps://doi.org/10.1103/physreva.60.1034openalex-snapshot
Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations
inferred← citeshttps://doi.org/10.1103/physreva.85.052514openalex-snapshot
Violation of a local form of the Lieb-Oxford bound
inferred← citeshttps://doi.org/10.1103/physrevb.107.064101openalex-snapshot
Effects of dispersion corrections on the theoretical description of bulk metals
inferred← citeshttps://doi.org/10.1103/physrevb.107.195120openalex-snapshot
Towards a universal exchange enhancement factor in density functional theory
inferred← citeshttps://doi.org/10.1103/physrevb.111.155133openalex-snapshot
Meta-GGA that describes weak interactions in addition to bond energies and band gaps
inferred← citeshttps://doi.org/10.1103/physrevb.50.10498openalex-snapshot
Fourth-order gradient corrections to the exchange-only energy functional: Importance of ∇2 ncontributions
inferred← citeshttps://doi.org/10.1103/physrevb.50.13181openalex-snapshot
Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation
inferred← citeshttps://doi.org/10.1103/physrevb.51.9521openalex-snapshot
Use of the generalized gradient approximation in pseudopotential calculations of solids
inferred← citeshttps://doi.org/10.1103/physrevb.53.957openalex-snapshot
Influence of gradient corrections on the bulk and surface properties of TiO2 and SnO2
inferred← citeshttps://doi.org/10.1103/physrevb.59.10031openalex-snapshot
Exact exchange Kohn-Sham formalism applied to semiconductors
inferred← citeshttps://doi.org/10.1103/physrevb.93.245440openalex-snapshot
Self-consistent van der Waals density functional study of benzene adsorption on Si(100)
inferred← citeshttps://doi.org/10.1103/physrevb.94.115144openalex-snapshot
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
inferred← citeshttps://doi.org/10.1103/physrevlett.90.076103openalex-snapshot
First-Principle Calculations of the Experimental Vibrational Spectrum of a Surface Adsorbate: Anharmonic Resonance Coupling between Fundamental and Binary Modes
inferred← citeshttps://doi.org/10.1139/v10-073openalex-snapshot
Nonempirical density-functional theory for van der Waals interactions
inferred← citeshttps://doi.org/10.2172/10169789openalex-snapshot
Optimization of Transparent and Reflecting Electrodes for Amorphous-Silicon Solar Cells: Final Subcontract Report, 1 May 1991 - 30 April 1994
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-22s75openalex-snapshot
A Physical Expression of Electrons in Density Functional Theory
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-7gsv8openalex-snapshot
Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system
inferred← citeshttps://doi.org/10.3390/ma9090777openalex-snapshot
Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure
inferred← citeshttps://doi.org/10.70675/a12fc649zff7az4cd9zabcezd8035a3b94ceopenalex-snapshot
Electronic structure calculations and thermodynamic models for energy-producing systems
inferred← citeshttps://doi.org/10.70675/ea44087fz23baz402dzaf6fz7bfb78e43d0fopenalex-snapshot
Ab initio calculation of H interactions with defects in fcc metals : crack tip dislocations and vacancies
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