Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 118, Issue 9, Pages 3966-3973Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1540620
Keywords
-
Ask authors/readers for more resources
The present work analyzes the importance of the different components of the environment effects on the local spectroscopy of extended, strongly-correlated systems. It has been found that the usual formal charge definition of the charge transfer and Madelung potential are far too crude for an accurate determination of the local excitation energies in embedded fragment calculations. A criterion for the validation of the embedding against the infinite system density of states has been proposed. (C) 2003 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available