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Time-dependent tight binding

✍ Scribed by Todorov, T N


Book ID
126894777
Publisher
Institute of Physics
Year
2001
Tongue
English
Weight
214 KB
Volume
13
Category
Article
ISSN
0953-8984

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Analytical excited state forces for the
✍ D. Heringer; T. A. Niehaus; M. Wanko; TH. Frauenheim πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 180 KB

## 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