Calculation of the polarizability and hyperpolarizabilities of periodic quasi-one-dimensional systems

Otto, P.

doi:10.1103/physrevb.45.10876

Cited by 78 publications

(65 citation statements)

References 14 publications

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“…|a k is the transition moment operator for periodic systems 26 (u = x, y or z) between occupied i k and virtual a k crystalline orbitals with unperturbed eigenvalues ε terms are defined as follows:…”

Section: Frequency Dependent Cphf(ks)mentioning

confidence: 99%

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ferrari

Orlando

Rérat

2015

J. Chem. Theory Comput.

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The field frequency has recently been taken into account in the coupled-perturbed HartreeFock or Kohn-Sham method implemented in the CRYSTAL code 1 for calculating the highfrequency dielectric constant of semi-conductors up to the first electronic transitions. In this work, we document how the code has been generalized and improved in order to compute the full UV-visible absorption spectrum, the electron loss function and the reflectivity from the real and imaginary parts of the electric response property. We show how spectra are modified when the crystalline orbital relaxation due to the dynamic electric field is taken into account, and how this modification increases with the percentage of Hartree-Fock exchange in the unperturbed hybrid hamiltonian.

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Section: Frequency Dependent Cphf(ks)mentioning

confidence: 99%

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ferrari

Orlando

Rérat

2015

J. Chem. Theory Comput.

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“…k is the field perturbation operator appropriate for periodic systems. 26 Different expressions can be adopted for O ! k .…”

Section: The Sos Techniquementioning

confidence: 99%

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

Halo

Casassa

Maschio

et al. 2011

Phys. Chem. Chem. Phys.

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The ab initio determination of the leading long-range term of pairwise additive dispersive interactions, based on the independent analysis of the response properties of the interacting objects, is here considered in the case where these are part of a periodic system. The interaction of a nitrogen molecule with a thin film of hexagonal BN has been chosen as a case study for identifying some of the problems involved, and for proposing techniques for their solution. In order to validate the results so obtained, the interaction energy between N 2 and a BN monolayer at different distances has been estimated following a totally different approach, namely by performing post-Hartree-Fock (MP2) supercell calculations using the CRYSTAL+CRYSCOR suite of programs. The results obtained with the two approaches closely agree over a long range, while the limit of validity of the purely dispersive regime can be clearly assessed.

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“…As a consequence, the coupled-perturbed Hartree-Fock (CPHF) [6] and finite field (FF) [7] techniques cannot be applied straightforwardly to obtain the polarizabilities of infinite periodic systems. To get the asymptotic polarizabilities of polymers at the coupled Hartree-Fock level, an alternative procedure has been proposed where only the periodic part of the dipole moment operator is considered [8]. Like the CPHF procedure, this technique consists of differentiating the field-dependent crystalline orbitals with respect to the external electric field A6 INlTlO DYNAMIC POLARlZABlLtTlES OF POLYMERS.…”

Section: Survey Of the Theorymentioning

confidence: 99%

Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models

Champagne

André

Öhrn

1996

Int. J. Quantum Chem.

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mAb initio dynamic polarizabilities per unit cell of infinite stereoregular molecular hydrogen chains are calculated at the coupled Hartree -Fock level of approximation by using the random-phase approximation and the STO-3c and double-zeta atomic basis sets. Comparison with molecular calculations on increasingly large oligomeric chains emphasizes the nice extrapolation property of the polymeric technique that provides asymptotic values very close to the largest oligomeric values. The poles of the polarization propagator associated with the electric dipole polarizability correspond to the singlet excitation energies. Comparisons are performed with other techniques that provide the band gap. 0 1996 John Wiley & Sons, Inc.

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Calculation of the polarizability and hyperpolarizabilities of periodic quasi-one-dimensional systems

Cited by 78 publications

References 14 publications

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models

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