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

Besley, Nicholas A.

Authors

Nicholas A. Besley



Abstract

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 core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C60 and C70.

Citation

Besley, N. A. (2016). Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems. Journal of Chemical Theory and Computation, 12(10), 5018-5025. https://doi.org/10.1021/acs.jctc.6b00656

Journal Article Type Article
Acceptance Date Sep 20, 2016
Online Publication Date Sep 20, 2016
Publication Date Oct 11, 2016
Deposit Date Oct 27, 2016
Publicly Available Date Oct 27, 2016
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 12
Issue 10
Pages 5018-5025
DOI https://doi.org/10.1021/acs.jctc.6b00656
Public URL http://eprints.nottingham.ac.uk/id/eprint/37901
Publisher URL http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00656
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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