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A dual-level approach to four-component relativistic density-functional theory

✍ Scribed by Wataru Mizukami; Takahito Nakajima; Kimihiko Hirao; Takeshi Yanai

Book ID
108109403
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
234 KB
Volume
508
Category
Article
ISSN
0009-2614

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## 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