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.
In: Journal of Chemical Physics, Jg. 132 (2010-06-28), Heft 24, S. 244106-244114
Online
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Zugriff:
The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree–Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn–Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (ε∞) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of ε∞ and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques. [ABSTRACT FROM AUTHOR]
Titel: |
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.
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Autor/in / Beteiligte Person: | Orlando, Roberto ; Lacivita, Valentina ; Bast, Radovan ; Ruud, Kenneth |
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Zeitschrift: | Journal of Chemical Physics, Jg. 132 (2010-06-28), Heft 24, S. 244106-244114 |
Veröffentlichung: | 2010 |
Medientyp: | academicJournal |
ISSN: | 0021-9606 (print) |
DOI: | 10.1063/1.3447387 |
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