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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
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: |
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| 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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