Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
نویسندگان
چکیده
منابع مشابه
Calculating optical absorption spectra for large systems using linear-scaling density functional theory
A new method for calculating optical absorption spectra within linear-scaling density functional theory (LSDFT) 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 functio...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2007
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.76.045114