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Ferrero, M, Rérat, M, Orlando, R, Dovesi, R, Bush, I J (2008) Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds. Journal of Physics: Conference Series, 117. 12016pp. doi:10.1088/1742-6596/117/1/012016

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Reference TypeJournal (article/letter/editorial)
TitleCoupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds
JournalJournal of Physics: Conference Series
AuthorsFerrero, MAuthor
Rérat, MAuthor
Orlando, RAuthor
Dovesi, RAuthor
Bush, I JAuthor
Year2008 (June 1)Volume117
PublisherIOP Publishing
DOIdoi:10.1088/1742-6596/117/1/012016Search in ResearchGate
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Mindat Ref. ID5221135Long-form Identifiermindat:1:5:5221135:3
GUID0
Full ReferenceFerrero, M, Rérat, M, Orlando, R, Dovesi, R, Bush, I J (2008) Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds. Journal of Physics: Conference Series, 117. 12016pp. doi:10.1088/1742-6596/117/1/012016
Plain TextFerrero, M, Rérat, M, Orlando, R, Dovesi, R, Bush, I J (2008) Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds. Journal of Physics: Conference Series, 117. 12016pp. doi:10.1088/1742-6596/117/1/012016
In(2008) Journal of Physics: Conference Series Vol. 117. IOP Publishing

See Also

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Rérat, M, Ferrero, M, Amzallag, E, Baraille, I, Dovesi, R (2008) Comparison of the polarizability of periodic systems computed by using the length and velocity operators. Journal of Physics: Conference Series, 117. 12023pp. doi:10.1088/1742-6596/117/1/012023
Ferrero, Mauro, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2008) The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code. Journal of Computational Chemistry, 29 (9). 1450-1459 doi:10.1002/jcc.20905
Ferrero, Mauro, Civalleri, Bartolomeo, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2009) The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme. The Journal of Chemical Physics, 131 (21). 214704pp. doi:10.1063/1.3267861
Dovesi, R (2008) Cesare Pisani: a life in science. Journal of Physics: Conference Series, 117. 11001pp. doi:10.1088/1742-6596/117/1/011001
Ferrero, Mauro, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2008) Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects. The Journal of Chemical Physics, 128 (1). 14110pp. doi:10.1063/1.2817596
Lacivita, Valentina, Rérat, Michel, Kirtman, Bernard, Ferrero, Mauro, Orlando, Roberto, Dovesi, Roberto (2009) Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in theCRYSTALcode. The Journal of Chemical Physics, 131 (20). 204509pp. doi:10.1063/1.3267048
Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2013) Ab initioanalytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory. The Journal of Chemical Physics, 139 (16). 164101pp. doi:10.1063/1.4824442
Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto (2013) Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]. The Journal of Chemical Physics, 139 (16). 167101pp. doi:10.1063/1.4826136
Shepard, R (2008) Advanced software for the calculation of thermochemistry, kinetics, and dynamics. Journal of Physics: Conference Series, 125. 12016pp. doi:10.1088/1742-6596/125/1/012016
Demichelis, R, Noel, Y, Zicovich-Wilson, C M, Roetti, C, Valenzano, L, Dovesi, R (2008) Ab-initioquantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum. Journal of Physics: Conference Series, 117. 12013pp. doi:10.1088/1742-6596/117/1/012013
Orlando, Roberto, Ferrero, Mauro, Rérat, Michel, Kirtman, Bernard, Dovesi, Roberto (2009) Calculation of the static electronic second hyperpolarizability or χ(3) tensor of three-dimensional periodic compounds with a local basis set. The Journal of Chemical Physics, 131 (18). 184105pp. doi:10.1063/1.3263919
 
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