We illustrate the good performance of quantum Monte Carlo for the computation of the excitation energies of several photoactive molecules and focus on the application of the method to complex photosentive biosystems. We will use quantum Monte Carlo to screen approaches commonly used to describe photobiological systems and discuss the difficulties in reconciling theory and experiments when modeling the protein-chromophore coupling via (static or responsive) electrostatic embedding. In the prototypical rhodopsin and green fluorescent proteins, our calculations clearly demonstrate that, ultimately, faithfully capturing the effects of the environment would require the quantum treatment of very large photoexcited regions.<br/>

Quantum Monte Carlo for excited states in complex environments

251st National Meeting (2016)

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