# Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation

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The first 14 3Î£g+ and the first 15 3Î£u+ states of the H2 molecule are computed with full configuration interaction both from Hartreeâ€“Fock molecular orbitals and Heitlerâ€“London atomic orbitals within the Bornâ€“Oppenheimer approximation, following recent studies for the...

- Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap. Fabiano, E.; Della Sala, F. // Journal of Chemical Physics;6/7/2007, Vol. 126 Issue 21, p214102
A local Kohn-Sham (KS) exchange-correlation potential is derived by localizing the second-order self-energy operator, using approximations to the linear response Sham-SchlÃ¼ter equation. Thanks to the use of the resolution-of-identity technique for the calculation of the self-energy matrix...

- The calculation of frequency-dependent polarizabilities as pseudo-energy derivatives. Rice, Julia E.; Handy, Nicholas C. // Journal of Chemical Physics;4/1/1991, Vol. 94 Issue 7, p4959
The definition of frequency-dependent polarizabilities Î±(-Ï‰;Ï‰), Î²(-2Ï‰;Ï‰,Ï‰), Î²(-Ï‰;Ï‰,0), and Î²(0;Ï‰,-Ï‰) is discussed, and it is argued that the most convenient definitions are as energy derivatives, a pseudo-energy being defined as the expectation...

- How important is electron correlation for the hyperpolarizability of ethyne? Maroulis, George; Thakkar, Ajit J. // Journal of Chemical Physics;7/1/1990, Vol. 93 Issue 1, p652
The dipole polarizability(Î±) and second dipole hyperpolarizability(Î³) tensors are calculated for the ground state of ethyne (HCCH). An extensive basis set study is carried out at the finite-field self-consistent-field level. Accurate results based on the finite-field coupled-cluster double...

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Semiempirical molecular orbital methods have a long history. They serve to tackle large systems and complicated processes beyond the reach of ab initio or density functional methods. Although their setup is derived from Hartree-Fock theory, the design of approximate energy expressions and the...

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We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals (â€œCholesky molecular orbitalsâ€) demonstrates their localized character inherited from the sparsity of the...

- Application of a semiempirical self-consistent-field band calculation to near-edge fine-structure analysis of core-shell electronic absorption edges. Ma, H.; Skiff, W. M.; Wu, G. S.; Lin, S. H.; Carpenter, R. W. // Journal of Applied Physics;6/15/1989, Vol. 65 Issue 12, p5217
Presents a study which examined the application of a semiempirical self-consistent-field band calculation to near-edge fine-structure analysis of core-shell electronic absorption edges. Methods; Results; Discussion.

- Accurate dipole polarizabilities for water clusters n=2â€“12 at the coupled-cluster level of theory and benchmarking of various density functionals. Hammond, Jeff R.; Govind, Niranjan; Kowalski, Karol; Autschbach, Jochen; Xantheas, Sotiris S. // Journal of Chemical Physics;12/7/2009, Vol. 131 Issue 21, p214103
The static dipole polarizabilities of water clusters (2â‰¤Nâ‰¤12) are determined at the coupled-cluster level of theory (CCSD). For the dipole polarizability of the water monomer it was determined that the role of the basis set is more important than that of electron correlation and that...

- Band structure built from oligomer calculations. Pomogaeva, Anna; Kirtman, Bernard; Feng Long Gu; Aoki, Yoriko // Journal of Chemical Physics;2/21/2008, Vol. 128 Issue 7, p074109
A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone....