Calculation of <i>ab initio</i> dynamic hyperpolarizabilities of polymers

Otto, P.; Gu, Feng; Ladik, J.

doi:10.1063/1.477995

Cited by 68 publications

(58 citation statements)

References 31 publications

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“…6 Subsequently, a) lorenzo.maschio@unito.it for periodic polymers in particular, two time-dependent approaches were introduced, one based on the vector potential 7 and the other on subtracting out the non-periodic part of the scalar potential. 8 These time-dependent formulations are equivalent to one another 7 and, in the static field limit, reduce to the KSV expression. 9 Ferrero et al 10,11 extended the 1D vector potential treatment of polymers to 2D and 3D but, as in Refs.…”

Section: -4mentioning

confidence: 99%

Calculation of the dynamic first electronic hyperpolarizability β(−ω σ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

Maschio

Rérat

2015

The Journal of Chemical Physics

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Articles you may be interested inCalculation of the dynamic first electronic hyperpolarizability β(−ω σ ; ω 1 , ω 2 ) of periodic systems. Theory, validation, and application to multi-layer MoS 2 We describe our implementation of a fully analytical scheme, based on the 2n + 1 rule, for computing the coupled perturbed Hartree Fock and Kohn-Sham dynamic first hyperpolarizability tensor β(−ω σ ; ω 1 ,ω 2 ) of periodic 1D (polymer), 2D (slab), and 3D (crystal) systems in the CRYSTAL code [R. Dovesi et al., Int. J. Quantum Chem. 114, 1287], which utilizes local Gaussian type basis sets. The dc-Pockels (dc-P) and second harmonic generation (SHG) tensors are included as special cases. It is verified that (i) symmetry requirements are satisfied; (ii) using LiF as an example, the infinite periodic polymer result agrees with extrapolated finite oligomer calculations and, likewise, for the build-up to a 2D slab and a 3D crystal; (iii) the values converge to the static case for low frequencies; and (iv) the Bishop-deKee dispersion formulas relating dc-P, SHG, and general processes are reproduced through quartic terms. Preliminary SHG calculations on multi-layer MoS 2 satisfactorily reproduce experimental data. C 2015 AIP Publishing LLC.[http://dx

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Section: -4mentioning

confidence: 99%

Calculation of the dynamic first electronic hyperpolarizability β(−ω σ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

Maschio

Rérat

2015

The Journal of Chemical Physics

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“…These calculations have been carried out with MondoSCF at the RHF/6-31G level of theory using both the GOOD and TIGHT thresholding parameters, as well as with the conventional algorithms im- Good, 6-31G Good, 6-31G** Tight, 6-31G Tight, 6-31G** plemented in the GAMESS quantum chemistry package [49]. These static properties have been evaluated at the geometries given by Otto et al [54], and the GAMESS results are given to the number of digits provided by that program. The MondoSCF results have been obtained both as expectation values, given by Eq.…”

Section: One Dimensional Water Chainsmentioning

confidence: 99%

Higher-order response in O(N) by perturbed projection

Weber

Niklasson

Challacombe

2005

The Journal of Chemical Physics

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Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [Weber, Niklasson and Challacombe, Phys. Rev. Lett. 92, 193002 (2004)] is extended to the computation of higher order static response properties. Although generally applicable, perturbed projection is developed here in the context of the self-consistent first and second electric hyperpolarizabilities of three dimensional water clusters at the Hartree-Fock level of theory. Non-orthogonal, density matrix analogues of Wigner's 2n + 1 rule are given up to fourth order. Linear scaling and locality of the higher order response densities under perturbation by a global electric field are demonstrated.

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“…(2) destroys translational invariance. Instead, one may use [44,8,45,30,23,32,4,46] E · r → E · ıe ık·r ∇ k e −ık·r ≡ĥ el (k, r),…”

Section: Basicsmentioning

confidence: 99%

“…Projecting on the left hand side with the AO basis function µ | yields the mixed AO/CO relation [45] ∑…”

Section: Lcao-co Formulationmentioning

confidence: 99%

Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

Maschio

Rérat

Springborg

2017

Frontiers of Quantum Chemistry

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The ab initio treatment of external field response in crystalline solids poses particular challenges, since the operator representing the external field must be reformulated so to be consistent with periodic boundary conditions. In this chapter, we review our recent work to formulate implementable working equations for polarizability and hyperpolarizabilities in solids, in the framework of a local (gaussian) basis set. This includes the combination of electric field response with geometrical distorsion, i.e. infrared and Raman intensities, as well as piezoelectricity. In addition, we outline a pathway for including magnetic fields in a consistent way, and speculate on future possible developments.

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Calculation of ab initio dynamic hyperpolarizabilities of polymers

Cited by 68 publications

References 31 publications

Calculation of the dynamic first electronic hyperpolarizability β(−ω σ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

Calculation of the dynamic first electronic hyperpolarizability β(−ω σ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

Higher-order response in O(N) by perturbed projection

Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields

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