Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation

Molteni, E. and Mattioli, G. and Sangalli, D. (2022) Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation. Il nuovo cimento C, 45 (6). pp. 1-4. ISSN 1826-9885

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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 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 TDB3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set.

Item Type:	Article
Subjects:	500 Scienze naturali e Matematica > 530 Fisica
Depositing User:	Marina Spanti
Date Deposited:	06 Sep 2022 13:16
Last Modified:	06 Sep 2022 13:16
URI:	http://eprints.bice.rm.cnr.it/id/eprint/22064

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