Introducing electron correlation in solid-state calculations for superconducting states.

Analyzing the electronic localization of superconductors has been recently shown to be relevant for understanding their critical temperature [, , 5381, (2021)]. However, these relationships have only been shown at the Kohn-Sham density functional theory (DFT) level, where the onset of strong correlation linked to the superconducting state is missing. In this contribution, we approximate the superconducting gap in order to reconstruct the superconducting the one-reduced density matrix (1RDM) from a DFT calculation.

Unravelling the solvent polarity effect on the excited state intramolecular proton transfer mechanism of the 1- and 2-salicylideneanthrylamine. A TD-DFT case study.

Time dependent density functional theory has been used to investigate the photochemical and photophysical processes involved in the excited states relaxation of 1- and 2-salicylideneanthrylamine in different solvent environments. This investigation reveals that the pathways involved in the relaxation of the first excited state depend on the solvent polarity. The emission spectrum in acetonitrile and methanol is dominated by the cis-keto tautomers, while in cyclohexane, the spectrum is dominated by the fluorescence emission of the locally excited trans-enol form.

A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution.

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations. Two different isoenergetic enol ground-state structures with suitable geometry for excited state intramolecular proton transfer (ESIPT) where chosen for the excited-state dynamics. The S1 relaxed potential energy profiles for the excited state intramolecular proton transfer and the N[double bond, length as m-dash]C double bond isomerization reactions predict that both reactions occur over an energy barrier and that they are competitive processes in the deactivation of the Franck-Condon state.