Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
Explore this paper's citation graph
- Type
- article
- Published
- 1996-07-05
- Cited by
- 4,416
- References
- 29
- OpenAlex
- https://openalex.org/W2068228867
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:26826392
Keywords
Adiabatic process, Density functional theory, Hybrid functional, Excitation, Time-dependent density functional theory
References
- Nonempirical Calculations on Excited States: The Ethylene Molecule
- Toward a systematic molecular orbital theory for excited states
- Methods Of Molecular Quantum Mechanics
- Electron correlation in tetrapyrroles. Ab initio calculations on porphyrin and the tautomers of chlorin
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
- Density-functional approximation for the correlation energy of the inhomogeneous electron gas.
- Solution of the large matrix equations which occur in response theory
- Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
- An ab initio treatment of the electronic absorption spectra of excess‐electron alkali halide clusters Nan+1Cln up to Na18Cl17
- Molecular Spectra and Molecular Structure
- Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods
- Density-Functional Theory for Time-Dependent Systems
- The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
- Excitation energies from time-dependent density-functional theory.
- Fully optimized contracted Gaussian basis sets for atoms Li to Kr
- A direct algorithm for self‐consistent‐field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency‐dependent polarizabilities
- Comparison between equation of motion and polarization propagator calculations
- Density-functional exchange-energy approximation with correct asymptotic behavior.
- Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
- A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
Cited by
- Pyridylpyrrolides as alternatives to cyclometalated phenylpyridine ligands: synthesis and characterization of luminescent zinc and boron pyridylpyrrolide complexes.
- Electronic structure and excitations in oligoacenes from ab initio calculations.
- On correlated electron-nuclear dynamics using time-dependent density functional theory.
- Molecular structures of M(Bu(t))3 (M = Al, Ga, In) using gas-phase electron diffraction and ab initio calculations: experimental and computational evidence for charge-transfer processes leading to photodissociation.
- Study of the photochemical properties and conical intersections of [2,2'-bipyridyl]-3-amine-3'-ol.
- Charge-transfer state and large first hyperpolarizability constant in a highly electronically coupled zinc and gold porphyrin dyad.
- Gas chromatography/time-of-flight mass spectrometry of triacetone triperoxide based on femtosecond laser ionization.
- Synthesis, characterization, crystal structure and DFT studies on 1',3'-dihydrospiro[fluorene-9,2'-perimidine].
- Photochemical properties of UV Filter molecules of the human eye.
- Substituted benzoxadiazoles as fluorogenic probes: a computational study of absorption and fluorescence.
- Molecular and vibrational structure of tetroxo d0 metal complexes in their excited states. a study based on time-dependent density functional calculations and Franck-Condon theory.
- Experimental and theoretical quantum chemical investigations of 8-hydroxy-5-nitroquinoline.
- Synthesis, spectra, and electron-transfer reaction of aspartic acid-functionalized water-soluble perylene bisimide in aqueous solution.
- Four-center oxidation state combinations and near-infrared absorption in [Ru(pap)(Q)2]n (Q = 3,5-di-tert-butyl-N-aryl-1,2-benzoquinonemonoimine, pap = 2-phenylazopyridine).
- Density functional theoretical investigation on structure, optical response and hydrogen adsorption properties of B9/metal-B9 clusters.
- Free radical coupling of o-semiquinones uncovered.
- Computational reference data for the photochemistry of cyclobutane pyrimidine dimers.
- New insights into the structure-spectrum relationship in S65T/H148D and E222Q/H148D green fluorescent protein mutants: a theoretical assessment.
- The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.
- Reactivity of CuI and CuBr toward dialkyl sulfides RSR: from discrete molecular Cu4I4S4 and Cu8I8S6 clusters to luminescent copper(I) coordination polymers.
Related papers
- Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional
- Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.
- Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.
- Triplet Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals.
- Adiabatic approximation of time-dependent density matrix functional response theory.
- Description of core excitations by time‐dependent density functional theory with local density approximation, generalized gradient approximation, meta‐generalized gradient approximation, and hybrid functionals
- Using the local density approximation and the LYP, BLYP and B3LYP functionals within reference-state one-particle density-matrix theory
- Cubic response functions in time-dependent density functional theory.
- Recent developments in libxc - A comprehensive library of functionals for density functional theory