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

Laura E. Ratcliff, Nicholas D. M. Hine, and Peter D. Haynes
Phys. Rev. B 84, 165131 – Published 27 October 2011

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.

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  • Received 18 August 2011

DOI:https://doi.org/10.1103/PhysRevB.84.165131

©2011 American Physical Society

Authors & Affiliations

Laura E. Ratcliff*, Nicholas D. M. Hine, and Peter D. Haynes

  • Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom

  • *laura.ratcliff08@imperial.ac.uk

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Issue

Vol. 84, Iss. 16 — 15 October 2011

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