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A dual-level state-specific time-dependent density-functional theory

✍ Scribed by Seiken Tokura; Takeshi Sato; Takao Tsuneda; Takahito Nakajima; Kimihiko Hirao

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
152 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A highly efficient new algorithm for time‐dependent density‐functional theory (TDDFT) calculations is presented. In this algorithm, a dual‐level approach to speed up DFT calculations (Nakajima and Hirao, J Chem Phys 2006, 124, 184108) is combined with a state‐specific (SS) algorithm for TDDFT (Chiba et al., Chem Phys Lett 2006, 420, 391). The dual‐level SS‐TDDFT algorithm was applied to excitation energy calculations of typical small molecules, the Q bands of the chlorophyll A molecule, the charge‐transfer energy of the zincbacteriochlorin–bacteriochlorin model system, and the lowest‐lying excitation of the circumcoronene molecule. As a result, it was found that the dual‐level SS‐TDDFT gave correct excitation energies with errors of 0.2–0.3 eV from the standard TDDFT approach, with much lower CPU times for various types of excitation energies of large‐scale molecules. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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