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Calculating state-to-state transition probabilities within time-dependent density-functional theory

✍ Scribed by Rohringer, Nina; Peter, Simone; Burgdörfer, Joachim

Book ID
121787486
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
418 KB
Volume
74
Category
Article
ISSN
1050-2947

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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