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Density-functional tight-binding for beginners

✍ Scribed by Koskinen, Pekka (author);Mäkinen, Ville (author)


Book ID
116375472
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
599 KB
Volume
47
Category
Article
ISSN
0927-0256

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## Abstract An analytical formulation for the geometrical derivatives of excitation energies within the time‐dependent density‐functional tight‐binding (TD‐DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117