Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems

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Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm−Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the cor...

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Bibliographic Details
Main Author:	Besley, Nicholas A.
Format:	Article
Published:	American Chemical Society 2016
Online Access:	https://eprints.nottingham.ac.uk/37901/

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