Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n

Keywords

Hyperpolarizability, Polarizability, Dipole, Moment (physics), Hartree–Fock method

References

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• Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)]Denis Jacquemin, Benoı̂t Champagne — 2000
• Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First‐Row Atoms and EthyleneJerry L. Whitten — 1966
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• Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional SystemsFeng Long Gu, P. Otto, J. Ladik — 1997
• Ab initio coupled and uncoupled Hartree–Fock calculations of the polarizabilities of finite and infinite polyacetylene chainsBenoı̂t Champagne, David H. Mosley, Jean-Marie Andr� — 1993
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Cited by

• Coupled-cluster singles and doubles for extended systems.J.F.F Santos, P.E.C Cardoso, Rafael Yagüe Ballester — 2004
• Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.康介 久米, 公敏 米澤, 学 吉見 — 2010
• Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.Lorenzo Maschio, Bernard Kirtman, Roberto Orlando — 2012
• Second-order many-body perturbation study of ice Ih.由美子 山本 — 2012
• Convergence of non-linear optical calculations for infinite polymers: Second hyperpolarizabilities of polymers with cyclic π-conjugated elementary cellsP. Leiva, A. Martinez, P. Otto — 2006
• Polarizability of stereoregular polymers.Frank E. Harris — 2015
• Electron correlation corrected static polarizabilities of polymers with linear and cyclic conjugated elementary cellsP. Otto, A. Martinez, A. Czaja — 2002
• Predictive electronic and vibrational many-body methods for molecules and macromoleculesSo Hirata, Kiyoshi Yagi — 2008
• Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory.Lorenzo Maschio, Bernard Kirtman, Michel Rérat — 2013
• Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compoundsM Ferrero, Michel Rérat, Roberto Orlando — 2008
• Frequency dependent non-linear optical properties of molecules: alternative solution of the coupled perturbed Hartree–Fock equationsA. Martinez, A. Czaja, P. Otto — 2002
• Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: a model study.Jorge Vargas, Michael Springborg, Bernard Kirtman — 2014
• Band gap engineering of silicene zigzag nanoribbons with perpendicular electric fields: a theoretical studyYunye Liang, Vei Wang, Hiroshi Mizuseki — 2012
• Extended systems in electrostatic fieldsVargas Tellez — 2010
• On the dipolar electric field response of large systemsMichael Springborg, Bernard Kirtman — 2011
• Coupled‐perturbed Hartree–Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chainsBernard Kirtman, Benoı̂t Champagne, Feng Long Gu — 2002
• Extrapolation of the linear and nonlinear polarizabilities from ab initio finite oligomer calculationsDing Fu-jiang, Yun‐Qing He, Ke‐Qing Zhao — 2006
• Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation methodAnna V. Pomogaeva, Feng Long Gu, Akira Imamura — 2010
• Modeling the electric field third-order nonlinear responses of an infinite aggregate of hexatriene chains using the electrostatic interaction model.Maxime Guillaume, Benoı̂t Champagne — 2005
• The Response of Extended Systems to Electrostatic FieldsMichael Springborg, Bernard Kirtman — 2009

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