Extension of the Genkin and Mednis treatment for dynamic polarizabilities and hyperpolarizabilities of infinite periodic systems. I. Coupled perturbed Hartree–Fock theory
- 15 July 2000
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (3) , 1294-1309
- https://doi.org/10.1063/1.481907
Abstract
The uncoupled theory of Genkin and Mednis [Sov. Phys. JETP 27, 609 (1968)] for the nonlinear optical properties of infinite periodic systems has been extended to yield a fully analytical coupled perturbed Hartree–Fock treatment. Similarities and differences from other approaches to the same problem are analyzed. Future addition of electron correlation and vibrational contributions is discussed.Keywords
This publication has 36 references indexed in Scilit:
- Response to “Comment on ‘Calculation of ab initio dynamic hyperpolarizabilities of polymers’ ” [J. Chem. Phys. 112, 1616 (2000)]The Journal of Chemical Physics, 2000
- Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic moleculesInternational Reviews in Physical Chemistry, 1997
- A simple method for determining approximate static and dynamic vibrational hyperpolarizabilitiesThe Journal of Chemical Physics, 1995
- Ab initio investigation of the static polarizability of planar and twisted infinite polythiophene chainsInternational Journal of Quantum Chemistry, 1994
- Ab initio coupled and uncoupled Hartree-Fock calculations of the polarizabilities of finite and infinite polyacetylene chainsInternational Journal of Quantum Chemistry, 1993
- Correlation corrected band structures of quasi 1D and 2D periodic systems and level distributions of disordered chains; new method with correlation for dynamic nonliner optical properties of periodic polymersInternational Journal of Quantum Chemistry, 1993
- Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilaneInternational Journal of Quantum Chemistry, 1992
- Stark ladders and Zener tunnellingJournal of Physics: Condensed Matter, 1990
- Model calculations of polarizabilities of polyene chains: Oligomers and infinite polymersInternational Journal of Quantum Chemistry, 1990
- Optical properties of one-dimensional semiconductors and conjugated polymersPhysical Review B, 1977