Ab initio Circular Dichroism with the Yambo code: applications to dipeptides

TL;DR

This paper introduces a first-principles method for calculating circular dichroism spectra using the Yambo code, applied to cyclo-dipeptides, enhancing the ability to characterize chiral molecules computationally.

Contribution

It integrates a first-principles CD calculation approach into the Yambo code, enabling ab initio simulations of chiroptical properties for molecules.

Findings

Successful implementation of CD calculations in Yambo 5.0

Application to cyclo-dipeptides demonstrates method validity

Provides a new tool for chiral molecule analysis

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 [1], distributed under GPL.