Ratcliff, Laura E., Hine, Nicholas and Haynes, Peter D. (2011) Calculating optical absorption spectra for large systems using linear-scaling density functional theory. Physical Review B (Condensed Matter and Materials Physics), 84 (16). pp. 1-12. 165131 . doi:10.1103/PhysRevB.84.165131

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Abstract

A new method for calculating optical absorption spectra within linear-scaling density functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham states. Three different schemes are compared and the most promising of these, based on the use of a projection operator, has been implemented in a fully functional LS-DFT code. The method has been applied to the calculation of optical absorption spectra for the metal-free phthalocyanine molecule and the conjugated polymer poly(para-phenylene). Excellent agreement with results from a traditional DFT code is obtained.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Density functionals
Journal or Publication Title:	Physical Review B (Condensed Matter and Materials Physics)
Publisher:	American Physical Society
ISSN:	1098-0121
Official Date:	2011
Dates:	Date Event 2011 Published
Date of first compliant deposit:	30 March 2016
Volume:	84
Number:	16
Number of Pages:	12
Page Range:	pp. 1-12
Article Number:	165131
DOI:	10.1103/PhysRevB.84.165131
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Royal Society (Great Britain)
Grant number:	EP/G055882/1 (EPSRC)

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