Calculating optical absorption spectra for large systems using linear-scaling density-functional theory
Materials Science
2015-05-30 v2
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.
Cite
@article{arxiv.1109.3341,
title = {Calculating optical absorption spectra for large systems using linear-scaling density-functional theory},
author = {Laura E. Ratcliff and Nicholas D. M. Hine and Peter D. Haynes},
journal= {arXiv preprint arXiv:1109.3341},
year = {2015}
}
Comments
Accepted for publication in Physical Review B