𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Constrained spin-density functional theory for excited magnetic configurations in an adiabatic approximation

✍ Scribed by Singer, R.; Fähnle, M.; Bihlmayer, G.


Book ID
119940299
Publisher
The American Physical Society
Year
2005
Tongue
English
Weight
100 KB
Volume
71
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Benchmarking approximate density functio
✍ Nathan E. Schultz; Yan Zhao; Donald G. Truhlar 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB

## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati

Electronic Excitations in Pyrrole: A Tes
✍ Chang-Guo Zhan; David A. Dixon 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 168 KB

Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec