A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.

doi:10.1016/j.cplett.2004.06.011

Cited by 12,737 publications

(9,535 citation statements)

References 25 publications

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“…The electronic structure was described using density functional theory (DFT) for the electronic ground state and time-dependent density functional theory (TDDFT) for the excited states. Due to the Rydberg character of the low-lying electronically excited states of adamantane, the long-range-corrected CAM-B3LYP functional 40 combined with the 6-311++G** basis set 41 containing diffuse basis functions was employed. This ensures an accurate description of these states, as is evident from the very good agreement between the theoretical and experimental spectra.…”

Section: Methodsmentioning

confidence: 99%

Size and shape dependent photoluminescence and excited state decay rates of diamondoids

Richter

Wolter

Zimmermann

et al. 2014

Phys. Chem. Chem. Phys.

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We present photoluminescence spectra and excited state decay rates of a series of diamondoids, which represent molecular structural analogues to hydrogen-passivated bulk diamond. Specific isomers of the five smallest diamondoids (adamantane-pentamantane) have been brought into the gas phase and irradiated with synchrotron radiation. All investigated compounds show intrinsic photoluminescence in the ultraviolet spectral region. The emission spectra exhibit pronounced vibrational fine structure which is analyzed using quantum chemical calculations. We show that the geometrical relaxation of the first excited state of adamantane, exhibiting Rydberg character, leads to the loss of T d symmetry. The luminescence of adamantane is attributed to a transition from the delocalized first excited state into different vibrational modes of the electronic ground state. Similar geometrical changes of the excited state structure have also been identified in the other investigated diamondoids. The excited state decay rates show a clear dependence on the size of the diamondoid, but are independent of the particle geometry, further indicating a loss of particle symmetry upon electronic excitation.

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Section: Methodsmentioning

confidence: 99%

Size and shape dependent photoluminescence and excited state decay rates of diamondoids

Richter

Wolter

Zimmermann

et al. 2014

Phys. Chem. Chem. Phys.

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“…The ground state spin configuration was used for both neutral atoms and ions. Tuning was carried out using a range-separated [40][41][42][43][44][45][46][47] form of B3LYP, [48][49][50][51][52] denoted LC-B3LYP using the notation of Ref. 43, with the fraction of exact exchange varying from 0 to 100 % (i.e., α = 0, β = 1) at a rate defined by the range-separation parameter µ.…”

Section: Assessment Of Tuning Methodsmentioning

confidence: 99%

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Gledhill

Peach

Tozer

2013

J. Chem. Theory Comput.

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“…35 The CAM-B3LYP 36 functional was used for all systems since it has been reported to yield reliable results for both the electronic and pure vibrational polarizability. 4,37,38 Different functionals were also tested, including B3LYP, 39,40 M06-2X, 41 PBE0, 42 and ωB97X, 43 with consistent results, reported in the Supporting Information, showing the computed property to be rather robust with respect to the change of functional, especially for the long-range corrected CAM-B3LYP and ωB97X, which are particularly appropriate for the push-pull systems here analyzed.…”

Section: Computational Detailsmentioning

confidence: 99%

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

Egidi

Giovannini

Piccardo

et al. 2014

J. Chem. Theory Comput.

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Reliable computations of linear and non-linear optical properties of molecular systems in condensed phases require a proper account of stereo-electronic, vibrational, and environmental effects. In the framework of density functional theory, these effects can be accurately introduced using second-order vibrational perturbation theory in conjunction with polarizable continuum models. We illustrate the combination of an anharmonic description of the ground-state potential energy surface with solvation effects treated with the polarizable continuum model (PCM) in the calculation of the electronic, zero-point, and pure vibrational polarizabilities of selected systems. The description of the solvation environment is enriched by taking into account the dynamical aspects of the solute-solvent interactions through the inclusion of both electronic and vibrational non-equilbrium effects, as well as the direct effect of the solvent on the electric field that generates the molecular response (local field effect). This treatment yields accurate results which can be directly compared with experimental findings without the need of empirical corrections.

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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Cited by 12,737 publications

References 25 publications

Size and shape dependent photoluminescence and excited state decay rates of diamondoids

Size and shape dependent photoluminescence and excited state decay rates of diamondoids

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

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