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Problems with reconciling density functional theory calculations with experiment in ferropnictides

✍ Scribed by Mazin, I. I.; Johannes, M. D.; Boeri, L.; Koepernik, K.; Singh, D. J.

Book ID
120016372
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
318 KB
Volume
78
Category
Article
ISSN
1098-0121

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Molecular dipole moments (MDM) of 32 molecules calculated with density functional (DFT) and Hartree-Fock (HF) methods are compared and analyzed. We found that calculations with DFT using a DZVPD (double-zeta plus polarization in valence orbitals and diffuse d functions on heavy atoms) basis set curr