Fast computation of the Kohn-Sham susceptibility of large systems

For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non interacting Kohn-Sham reference electrons. We show how this suscep...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005-08, Vol.72 (7), p.073106 (1-4, Article 073106
Main Author: Foerster, D.
Format: Article
Language:English
Subjects:
Condensed Matter
Materials Science
Physics
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Summary:For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non interacting Kohn-Sham reference electrons. We show how this susceptibility can be calculated N times faster within finite precision. By itself or in combination with previous methods, this should facilitate the calculation of TDDFT response and optical spectra of hybrid systems.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.72.073106