Nonempirically tuning range-separated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds
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- Type
- article
- Published
- 2017-01-10
- Cited by
- 8
- References
- 55
- OpenAlex
- https://openalex.org/W2568320386
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:99924541
Keywords
Nanoclusters, Density functional theory, Dipole, Excited state, Hybrid functional
References
- Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach.
- How does LCDFT compare to SAC-CI for the treatment of valence and Rydberg excited states of organic compounds?
- 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?
- Electric-Dipole Polarizabilities Of Atoms, Molecules, And Clusters
- Choosing a density functional for static molecular polarizabilities
- Optimizing calculations of electronic excitations and relative hyperpolarizabilities of electrooptic chromophores.
- Assessment of a long-range corrected hybrid functional.
- Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method.
- A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.
- Generalized Gradient Approximation Made Simple.
- Theory of Molecular Polarizabilities
- Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
- Association patterns in (HF)(m)(H2O)(n) (m + n = 2-8) clusters.
- A long-range correction scheme for generalized-gradient-approximation exchange functionals
- Systematic optimization of long-range corrected hybrid density functionals.
- DFT study of polarizabilities and dipole moments of water clusters
- Inhomogeneous Electron Gas
- Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases
- Using optimally tuned range separated hybrid functionals in ground-state calculations: consequences and caveats.
Cited by
- Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials.
- The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study
- Dipole moments of molecules with multi‐reference character from optimally tuned range‐separated density functional theory
- Small atomic clusters: quantum chemical research of isomeric composition and physical properties
- Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.
- Aminomethylpyridine isomers functionalized cellulose microspheres for TcO4-/ReO4- uptake: Structure-properties relationship and their application in different aquatic systems.
- Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
- Energy Levels and State-Specific Electric Properties
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