A hybrid classical-quantum algorithm to simulate ECD spectra - the case of tryptophan zwitterions in water
Renato Olarte Hernandez1,2, Armand Soldera2, Benoît Champagne1
1University of Namur, Theoretical Chemistry Lab, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, rue de Bruxelles, 61, B-5000 Namur, Belgium. benoit.champagne@unamur.be.
Abstract:
The vibronic structure of electronic circular dichroism (ECD) spectra is simulated in silico using a hybrid method that encompasses ab initio time-dependent density functional theory (TD-DFT) calculations and the Doktorov quantum algorithm. Four low-energy electronic excitations of the chiral tryptophan amino acid are characterized and their spectra are simulated with and without considering the Duschinsky rotation effects. The normal mode mixing shows a very small impact on the vibronic structure. Moreover, it demonstrates the versatility of the quantum algorithm to focus on individual normal mode contributions to the vibronic structure of the spectrum.
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