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cond-mat.mtrl-sci2008★ 378 cited
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
D. I. Bilc, R. Orlando, R. Shaltaf +3
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for…
cond-mat.mtrl-sci2004★ 1 cited
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
K. Doll, R. Dovesi, R. Orlando
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity.…