A long-range correction scheme for generalized-gradient-approximation exchange functionals
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- Type
- article
- Published
- 2001-08-10
- Cited by
- 2,120
- References
- 23
- OpenAlex
- https://openalex.org/W1996943850
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:95063079
Keywords
Density functional theory, Range (aeronautics), Scheme (mathematics), Hybrid functional, Ab initio
References
- Density Functional Theory: An Approach to the Quantum Many-Body Problem
- A new spin-polarized Colle-Salvetti-type correlation energy functional
- A NEW ONE-PARAMETER PROGRESSIVE COLLE-SALVETTI-TYPE CORRELATION FUNCTIONAL
- Combining long-range configuration interaction with short-range density functionals
- A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
- An investigation of density functionals: The first-row transition metal dimer calculations
- Comparison of local‐density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities
- A transversing connection between density functionals
- The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets
- Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory.
- Theoretical studies of the first- and second-row transition-metal methyls and their positive ions
- Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems
- Linear scaling coupled cluster and perturbation theories in the atomic orbital basis
- Gaussian Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms
- Efficient calculation of short‐range Coulomb energies
- Parameter-free exchange functional
- Density-functional exchange-energy approximation with correct asymptotic behavior.
- Quadrature schemes for integrals of density functional theory
- Density-functional thermochemistry. III. The role of exact exchange
- Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains
Cited by
- Towards an accurate theoretical description of surface processes
- Parameterized local hybrid functionals from density-matrix similarity metrics.
- Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.
- Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.
- Kojic acid derivatives as powerful chelators for iron(III) and aluminium(III).
- Halogen bonds with benzene: An assessment of DFT functionals
- How does LCDFT compare to SAC-CI for the treatment of valence and Rydberg excited states of organic compounds?
- Dramatic changes in electronic structure revealed by fractionally charged nuclei.
- Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.
- The first hyperpolarizability of nitrobenzene in benzene solutions: investigation of the effects of electron correlation within the sequential QM/MM approach.
- Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].
- How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?
- Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.
- Palladium-atom catalyzed formic acid decomposition and the switch of reaction mechanism with temperature.
- Tuning Nonlinear Optical Properties by Altering the Diradical and Charge-Transfer Characteristics of Chichibabin's Hydrocarbon Derivatives.
- Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.
- Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.
- Long-Range Corrected DFT Calculations of First Hyperpolarizabilities and Excitation Energies of Metal Alkynyl Complexes.
- Status in calculating electronic excited states in transition metal oxides from first principles.
- Modeling materials and processes in dye-sensitized solar cells: understanding the mechanism, improving the efficiency.
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