Ab-initio study of the electromagnetic response and polarizability properties of carbon chains

Bianchetti, Marco; Buonsante, Pierfrancesco; Ginelli, Francesco; Roman, H. E.; Broglia, R. A.; Alasia, F.

doi:10.1016/s0370-1573(01)00059-x

Cited by 34 publications

(32 citation statements)

References 112 publications

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“…3, we present the longitudinal and transverse polarizabilities for C 2 and C 4 calculated in various approximations. The calculations of [45,48] yield comparable values. In [45], the longitudinal polarizability for C 2 is α = 25 a 0 3 for the ab initio methods and 34 a 0 3 for LDA/GGA, while the transverse one is α ⊥ =25 a 0 3 or 100 a 0 3 respectively, the latter value being a strange exception.…”

Section: The C 2 Dimer and The C 4 Chainmentioning

confidence: 54%

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Polarizabilities as a test of localized approximations to the self-interaction correction

Messud

Wang

Dinh

et al. 2009

Chemical Physics Letters

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We present applications of the recently introduced "Generalized SIC-Slater" scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of static polarizabilities which are known to constitute stringent tests for Density Functional Theory. We apply the new method to model H chains, but also to more realistic systems such as C 4 (organic) chains, and less symmetrical systems such as a Na 5 (metallic) cluster. Comparison is made with other SIC schemes, especially with the standard SIC-Slater one.

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Section: The C 2 Dimer and The C 4 Chainmentioning

confidence: 54%

“…Another interesting case is provided by small carbon chains whose electrical excitation properties are well studied [45,46,47]. We consider here two examples, namely the C 2 dimer and the C 4 chain.…”

Section: The C 2 Dimer and The C 4 Chainmentioning

confidence: 99%

Polarizabilities as a test of localized approximations to the self-interaction correction

Messud

Wang

Dinh

et al. 2009

Chemical Physics Letters

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“…Also, it is found that the zero-point correction to the total electronic energy is about 10.1 eV, and the thermal corrections to the total electronic energy, enthalpy, Gibbs free energy are 10.7 eV, 10.8 eV and 9.0 eV, respectively. By contrast, the calculated result for C 60 is shown in the inset in Fig.5 The static dipole polarizability measures the ability of the valence electrons to find an equilibrium configuration which screens a static external field [28]. Hence, molecules with many delocalized valence electrons should display large values of static dipole polarizabilities.…”

mentioning

confidence: 94%

Electronic, vibrational and magnetic properties of a novel C48N12 aza-fullerene

Xie

Bryant

Smith

2003

Chemical Physics Letters

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We study the structural, electronic, vibrational and magnetic properties of a novel C48N12 azafullerene using density functional theory and restricted Hartree-Fock theory. Optimized geometries and total energy of this fullerene have been calculated. We find that for C48N12 the total ground state energy is about -67617 eV, the HOMO-LUMO gap is about 1.9 eV, five strong IR spectral lines are located at the vibrational frequencies, 461.5 cm −1 , 568.4 cm −1 , 579.3 cm −1 , 1236.1 cm −1 , 1338.9 cm −1 , the Raman scattering activities and depolarization ratios are zero, and 10 NMR spectral signals are predicted. Calculations of diamagnetic shielding factor, static dipole polarizabilities and hyperpolarizabilities of C48N12 are performed and discussed. Our results suggest that C48N12 may have potential applications as semiconductor components and possible building materials for nanometer electronics, photonic devices and diamagnetic superconductors.

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“…Experimental values for the molecular polarizabilities seem not be available. But one can compare with other computed values obtained with much different methods [66,67] They yield generally comparable values. In [66], the longitudinal polarizability for C 2 is α = 25 a 0 3 for the ab initio methods and 34 a 0 3 for LDA/GGA, while the transverse one is α ⊥ =25 a 0 3 or 100 a 0 3 respectively, the latter value being a strange exception.…”

Section: Polarizabilitiesmentioning

confidence: 76%

The generalized SIC‐OEP formalism and the generalized SIC‐Slater approximation (stationary and time‐dependent cases)

et al. 2011

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We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of a double set of single electron orbitals. It allows the derivation of a generalized Slater approximation to the full OEP formulation, which extends the domain of validity of the standard Slater approximation. We discuss both formal aspects and practical applications of the new formalism and give illustrations in cluster and molecules. The new formalism provides a valuable ansatz to more elaborate (and computationally very demanding) full TD OEP and full TD SIC calculations especially in the linear domain.

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Ab-initio study of the electromagnetic response and polarizability properties of carbon chains

Cited by 34 publications

References 112 publications

Polarizabilities as a test of localized approximations to the self-interaction correction

Polarizabilities as a test of localized approximations to the self-interaction correction

Electronic, vibrational and magnetic properties of a novel C48N12 aza-fullerene

The generalized SIC‐OEP formalism and the generalized SIC‐Slater approximation (stationary and time‐dependent cases)

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