1999
DOI: 10.1063/1.477995
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Calculation of ab initio dynamic hyperpolarizabilities of polymers

Abstract: Articles you may be interested inCrystal orbital calculation of coupled Hartree-Fock dynamic (hyper)polarizabilities for prototype π -conjugated polymers Erratum: "Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains" [J.Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio inv… Show more

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Cited by 69 publications
(58 citation statements)
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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%
“…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%
“…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%
“…(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%