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Calculating optical absorption spectra for large systems using linear-scaling density functional theory

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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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Official URL: http://dx.doi.org/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, Engineering and Medicine > 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:
DateEvent
2011Published
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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