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A time dependent density functional method for the interaction site model

✍ Scribed by Akira Yoshimori

Book ID
104303342
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
303 KB
Volume
90
Category
Article
ISSN
0167-7322

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✦ Synopsis

A new method is developed to study nonlinear dynamics of molecular liquids. It is a time dependent density functional method for the interaction site model. The nonlinear Ltmgevin theory provides the formulation of the method. An approximation is introduced to calculate the reversible term.

πŸ“œ SIMILAR VOLUMES

Analytical excited state forces for the
Analytical excited state forces for the time-dependent density-functional tight-binding method
✍ 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