| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384787 | Chemical Physics Letters | 2011 | 7 Pages |
Abstract
⺠Calculation of IR intensities of spessartine, a complex system (large primitive cell and high symmetry). ⺠Calculation of the full reflectance spectrum allows a detailed comparison with experimental data. ⺠Study of the effect of the Hamiltonian, an issue of intense research and debate in this period. ⺠Hybrid density functionals were also considered, which usually are avoided due to the higher complexity of the Hartree-Fock exchange contribution. These functional, in particular B3LYP, are shown to perform much better than other approximations such as LDA and GGA.
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Authors
L. Maschio, M. Ferrabone, A. Meyer, J. Garza, R. Dovesi,