Ab initio circular dichroism with the Yambo code: applications to dipeptides

Molteni, Elena;Cappellini, Giancarlo;Sangalli, Davide

2022-01-01

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Abstract

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.