𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Substantial Errors from Time-Dependent Density Functional Theory for the Calculation of Excited States of Large π Systems

✍ Scribed by Stefan Grimme; Maja Parac


Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
94 KB
Volume
4
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Towards excitation energies and (hyper)p
✍ S. J. A. van Gisbergen; C. Fonseca Guerra; E. J. Baerends 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB 👁 2 views

We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t

Excited-state potential energy curves fr
✍ Mark E. Casida; Kim C. Casida; Dennis R. Salahub 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 314 KB 👁 2 views

This work reports the first density-functional theory DFT treatment of excited-state potential energy surfaces exhibiting avoided crossings. Time-dependent Ž . DFT TD-DFT results, using a recently proposed asymptotically corrected local density approximation functional, are compared with multirefere