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Analytical expression for the excited-state force from density-functional perturbation theory

✍ Scribed by Tsukagoshi, Takayuki; Sugino, Osamu


Book ID
118169172
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
255 KB
Volume
86
Category
Article
ISSN
1050-2947

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πŸ“œ SIMILAR VOLUMES


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