𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

✍ Scribed by Domínguez, A.; Aradi, B.; Frauenheim, T.; Lutsker, V.; Niehaus, T. A.


Book ID
121382045
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
573 KB
Volume
9
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Analytical excited state forces for the
✍ D. Heringer; T. A. Niehaus; M. Wanko; TH. Frauenheim 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 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