Structural and dielectric effects on the optical properties of biological
chromophores
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In this talk I will show some applications of the Time Dependent Density
Functional Theory and Many Body Perturbation Theory (GW/BSE) on molecular
systems of technological and biological interest (natural dyes, retinal
chromophore, Peridinin carotenoid), focusing on the effects of intrinsic
structural fluctuations and environment (solvent, protein) on their optical
properties.
I will illustrate how these effects dramatically affect the absorption spectra
of these systems, and how they can be reasonably taken into account in TDDFT and
MBPT framework via multi-scale techniques or hybrid quantum-classical
approximations using quantum Monte Carlo(QMC) method for the structural
properties and the Bethe Salpeter equation to simulate the excitations of these
molecules in their "natural” environment.