Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds
作者： M Ferrero , M Rérat , R Orlando , R Dovesi , I J Bush
DOI: 10.1088/1742-6596/117/1/012016
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摘要: The Coupled Perturbed Hartree-Fock (CPHF) scheme recently implemented in the CRYSTAL06 code for systems periodic 1-3 dimensions has been generalized to Density Functional Hamiltonians (CPKS, Kohn-Sham). dielectric tensor of Magnesium Oxide, Diamond, and Silicon is calculated with four different Hamiltonians, ranging from DFT, local density gradient corrected approximations, 'hybrid' functional B3LYP Hartree-Fock. effect computational parameters (Pack-Monkhorst net basis set) explored. DFT shown perform generally better than HF, as it case other properties such band gaps (which influence CPHF CPKS equations via energy difference between occupied virtual states) vibration frequencies.
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