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Comment on "fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra" Umari and Pasquarello reply
No full textFirst-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states
No full textPolarizability and dielectric constant in density-functional supercell calculations with discrete k-point sampling
No full textModeling of the Raman spectrum of vitreous silica: concentration of small ring structures
No full textMethod for the fast evaluation of Fock exchange for nonlocalized wave functions
No full textWe introduce an approach that allows us to significantly reduce the computational cost for the evaluation of the
Fock exchange operator when it is applied to an arbitrary periodic wave function in the case of large simulation
cells. This method is based on the exponential decay properties of the density matrix and can be applied to systems
exhibiting a finite electronic gap. Our scheme does not require the evaluation of Wannier’s functions and can be
easily implemented in density-functional theory codes based on plane waves. We first validate and benchmark the
approach on the isolated benzene molecule, and then we apply it to the isolated tetraphenylporphyrin molecule
(C 44 H 30 N 4 ) and to a model of bulk Si comprising 512 atoms
Finite electric fields in density functional calculations with periodic boundary conditions
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