Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation

TL;DR

This paper introduces a new implementation of time-dependent B3LYP calculations for circular dichroism spectra within the Yambo code, enabling beyond-approximation analysis of chiral molecules with improved computational techniques.

Contribution

The paper presents a novel plane-wave basis set implementation of TD-B3LYP in Yambo, surpassing the traditional localized basis-set methods for CD spectroscopy.

Findings

Comparison shows good agreement between Yambo and localized basis-set codes

Yambo implementation offers a new approach for accurate CD spectra calculations

Demonstrates applicability to chiral molecules like c-GlyPhe

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 absorption and CD spectra within the Time Dependent (TD) B3LYP approximation in c-GlyPhe, a cyclo-dipeptide containing an aromatic group. Results from codes in localized basis-set (Orca and MolGW) are carefully compared with the novel TD-B3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set.