A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion

scientific article published in November 2012

A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion is …
instance of (P31):
scholarly articleQ13442814

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P818arXiv ID1405.1466
P356DOI10.1063/1.4768228
P724Internet Archive IDarxiv-1405.1466
P698PubMed publication ID23205995
P5875ResearchGate publication ID233837142

P50authorMarcin ModrzejewskiQ47323634
P2093author name stringGrzegorz Chałasiński
Małgorzata M Szczęśniak
Michał Lesiuk
Łukasz Rajchel
P2860cites workDensity-functional exchange-energy approximation with correct asymptotic behaviorQ21709057
Inhomogeneous Electron GasQ21709392
Generalized Gradient Approximation Made SimpleQ25938998
Self-Consistent Equations Including Exchange and Correlation EffectsQ25939002
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference DataQ27336048
Long-range corrected hybrid density functionals with damped atom-atom dispersion correctionsQ28300017
Systematic optimization of long-range corrected hybrid density functionalsQ29035841
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problemQ33984911
Challenges for density functional theory.Q34242324
Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fitsQ34445619
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuQ43084146
Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities.Q51358767
Effect of the damping function in dispersion corrected density functional theory.Q51596718
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.Q51629241
Improved interaction energy benchmarks for dimers of biological relevance.Q51699423
An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.Q51716409
General atomic and molecular electronic structure systemQ56017006
Advances in electronic structure theoryQ56672680
A new all-round density functional based on spin states and S[sub N]2 barriersQ56880685
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 funQ57402104
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent InteractionsQ57402160
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional TheoryQ57402182
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded InteractionsQ57402194
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactionsQ58201162
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairsQ58445407
P433issue20
P407language of work or nameEnglishQ1860
P304page(s)204121
P577publication date2012-11-01
P1433published inJournal of Chemical PhysicsQ900472
P1476titleA first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
P478volume137

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cites work (P2860)
Q46705060Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands.
Q48273966Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions

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