Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
Elena Molteni, Giancarlo Cappellini, Davide Sangalli
Circular dichroism (CD) spectroscopy is a useful technique for characterizing
chiral molecules. It is more sensitive than total absorption to molecule
conformation, and it is routinely used to identify enantiomers. We present here
a first principles implementation of CD with application to three
cyclo-dipeptides. Our CD approach for molecules has been integrated in the 5.0
release of the Yambo code , distributed under GPL.