Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

Titelangaben

Oberhofer, Harald ; Blumberger, Jochen:
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set.
In: The Journal of Chemical Physics. Bd. 133 (2010) Heft 24 . - 244105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3507878